2-[1-[[6-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;6-(4-aminopiperidin-1-yl)-N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4-carboxamide;tert-butyl 4-[[[6-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl N-[[(3S)-1-[6-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(piperidin-4-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide

C122H129Cl5F15N39O14S5 — CID 159393747

IUPAC2-[1-[[6-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;6-(4-aminopiperidin-1-yl)-N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4-carboxamide;tert-butyl 4-[[[6-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl N-[[(3S)-1-[6-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(piperidin-4-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
SMILESCC(NC(=O)c1cc(N2CCC(N)CC2)ncn1)c1ncc(C(=O)Cc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(NC(=O)c1cc(N2CC[C@@H](CN)C2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(NC(=O)c1cc(N2CC[C@@H](CNC(=O)OC(C)(C)C)C2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(NC(=O)c1cc(NC2CCNCC2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(NC(=O)c1cc(NCC2CCN(C(=O)OC(C)(C)C)CC2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIInChI=1S/C28H32ClF3N8O4S.C27H30ClF3N8O4S.C23H23ClF3N7O2S.2C22H22ClF3N8O2S/c1-15(25-35-13-20(45-25)24(42)39-22-9-17(28(30,31)32)18(29)12-34-22)38-23(41)19-10-21(37-14-36-19)33-11-16-5-7-40(8-6-16)26(43)44-27(2,3)4;1-14(24-33-11-19(44-24)23(41)38-20-7-16(27(29,30)31)17(28)10-32-20)37-22(40)18-8-21(36-13-35-18)39-6-5-15(12-39)9-34-25(42)43-26(2,3)4;1-12(33-21(36)17-8-20(32-11-31-17)34-4-2-13(28)3-5-34)22-30-10-19(37-22)18(35)7-14-6-15(23(25,26)27)16(24)9-29-14;1-11(32-19(35)15-7-18(31-10-30-15)33-12-2-4-27-5-3-12)21-29-9-16(37-21)20(36)34-17-6-13(22(24,25)26)14(23)8-28-17;1-11(32-19(35)15-5-18(31-10-30-15)34-3-2-12(6-27)9-34)21-29-8-16(37-21)20(36)33-17-4-13(22(24,25)26)14(23)7-28-17/h9-10,12-16H,5-8,11H2,1-4H3,(H,38,41)(H,33,36,37)(H,34,39,42);7-8,10-11,13-15H,5-6,9,12H2,1-4H3,(H,34,42)(H,37,40)(H,32,38,41);6,8-13H,2-5,7,28H2,1H3,(H,33,36);6-12,27H,2-5H2,1H3,(H,32,35)(H,28,34,36)(H,30,31,33);4-5,7-8,10-12H,2-3,6,9,27H2,1H3,(H,32,35)(H,28,33,36)/t;14?,15-;;;11?,12-/m.0..0/s1
InChIKeyLMLIKWUUVKUOCR-WNVTZYFYSA-N
MW2988.20 g/mol
LogP22.18
Rot. Bonds37

About 2-[1-[[6-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;6-(4-aminopiperidin-1-yl)-N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4-carboxamide;tert-butyl 4-[[[6-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl N-[[(3S)-1-[6-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(piperidin-4-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide

2-[1-[[6-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;6-(4-aminopiperidin-1-yl)-N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4-carboxamide;tert-butyl 4-[[[6-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl N-[[(3S)-1-[6-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(piperidin-4-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 159393747) has the molecular formula C122H129Cl5F15N39O14S5 and a molecular weight of 2988.20 g/mol. Its IUPAC name is 2-[1-[[6-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;6-(4-aminopiperidin-1-yl)-N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4-carboxamide;tert-butyl 4-[[[6-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl N-[[(3S)-1-[6-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(piperidin-4-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[1-[[6-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;6-(4-aminopiperidin-1-yl)-N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4-carboxamide;tert-butyl 4-[[[6-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl N-[[(3S)-1-[6-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(piperidin-4-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
PubChem CID159393747
Molecular FormulaC122H129Cl5F15N39O14S5
Molecular Weight2988.20 g/mol
Exact Mass2983.74
IUPAC Name2-[1-[[6-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;6-(4-aminopiperidin-1-yl)-N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4-carboxamide;tert-butyl 4-[[[6-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl N-[[(3S)-1-[6-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(piperidin-4-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
SMILESCC(NC(=O)c1cc(N2CCC(N)CC2)ncn1)c1ncc(C(=O)Cc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(NC(=O)c1cc(N2CC[C@@H](CN)C2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(NC(=O)c1cc(N2CC[C@@H](CNC(=O)OC(C)(C)C)C2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(NC(=O)c1cc(NC2CCNCC2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(NC(=O)c1cc(NCC2CCN(C(=O)OC(C)(C)C)CC2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIInChI=1S/C28H32ClF3N8O4S.C27H30ClF3N8O4S.C23H23ClF3N7O2S.2C22H22ClF3N8O2S/c1-15(25-35-13-20(45-25)24(42)39-22-9-17(28(30,31)32)18(29)12-34-22)38-23(41)19-10-21(37-14-36-19)33-11-16-5-7-40(8-6-16)26(43)44-27(2,3)4;1-14(24-33-11-19(44-24)23(41)38-20-7-16(27(29,30)31)17(28)10-32-20)37-22(40)18-8-21(36-13-35-18)39-6-5-15(12-39)9-34-25(42)43-26(2,3)4;1-12(33-21(36)17-8-20(32-11-31-17)34-4-2-13(28)3-5-34)22-30-10-19(37-22)18(35)7-14-6-15(23(25,26)27)16(24)9-29-14;1-11(32-19(35)15-7-18(31-10-30-15)33-12-2-4-27-5-3-12)21-29-9-16(37-21)20(36)34-17-6-13(22(24,25)26)14(23)8-28-17;1-11(32-19(35)15-5-18(31-10-30-15)34-3-2-12(6-27)9-34)21-29-8-16(37-21)20(36)33-17-4-13(22(24,25)26)14(23)7-28-17/h9-10,12-16H,5-8,11H2,1-4H3,(H,38,41)(H,33,36,37)(H,34,39,42);7-8,10-11,13-15H,5-6,9,12H2,1-4H3,(H,34,42)(H,37,40)(H,32,38,41);6,8-13H,2-5,7,28H2,1H3,(H,33,36);6-12,27H,2-5H2,1H3,(H,32,35)(H,28,34,36)(H,30,31,33);4-5,7-8,10-12H,2-3,6,9,27H2,1H3,(H,32,35)(H,28,33,36)/t;14?,15-;;;11?,12-/m.0..0/s1
InChIKeyLMLIKWUUVKUOCR-WNVTZYFYSA-N
XLogP22.18
TPSA702.49 Ų
H-Bond Donors15
H-Bond Acceptors47
Rotatable Bonds37
Heavy Atoms200
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002988.20
LogP ≤ 522.18
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1047

Analyze 2-[1-[[6-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;6-(4-aminopiperidin-1-yl)-N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4-carboxamide;tert-butyl 4-[[[6-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl N-[[(3S)-1-[6-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(piperidin-4-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1R)-1-[(6-amino-5-chloropyrimidine-4-carbonyl)amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 172419716
Tert-butyl 4-[[[6-[1-[5-[[5-chloro-4-(trifluoromethyl)pyridin-2-yl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 57569488
tert-butyl N-[[(3R)-1-[6-[1-[5-[[5-chloro-4-(trifluoromethyl)pyridin-2-yl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate
CID 57569602
Tert-butyl 4-[3-[6-[1-[5-[[5-chloro-4-(trifluoromethyl)pyridin-2-yl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]propyl]piperazine-1-carboxylate
CID 57569791
tert-butyl N-[[1-[6-[1-[5-[[5-chloro-4-(trifluoromethyl)pyridin-2-yl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]piperidin-4-yl]methyl]carbamate
CID 57569824
tert-butyl 4-[6-[1-[5-[[5-chloro-4-(trifluoromethyl)pyridin-2-yl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 57569936
tert-butyl N-[[1-[6-[1-[5-[[5-chloro-4-(trifluoromethyl)pyridin-2-yl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate
CID 57569981
tert-butyl N-[[(3S)-1-[6-[1-[5-[[5-chloro-4-(trifluoromethyl)pyridin-2-yl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate
CID 89433969
Tert-butyl 4-[[[6-[1-[5-[[5-chloro-4-(1,1-difluoropropyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 129090924
Tert-butyl 4-[3-[6-[3-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]butanoyl]pyrimidin-4-yl]propyl]piperazine-1-carboxylate
CID 149446152
2-[4-[6-(4-aminobutanoyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;2-[4-[5-chloro-6-(4-hydroxybutanoyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;4-N-[1-[5-[(5-chloro-4-methyl-2-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-[1-[5-[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4,6-dicarboxamide;2-[4-[5-chloro-6-(2-oxobutylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-(6-pentanoylpyrimidin-4-yl)butan-2-yl]-1,3-thiazole-5-carboxamide
CID 157084284
4-N-[1-[5-[(5-chloro-4-methyl-2-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]ethyl]-6-N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4,6-dicarboxamide
CID 157110086

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[6-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;6-(4-aminopiperidin-1-yl)-N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4-carboxamide;tert-butyl 4-[[[6-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl N-[[(3S)-1-[6-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(piperidin-4-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[1-[[6-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;6-(4-aminopiperidin-1-yl)-N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4-carboxamide;tert-butyl 4-[[[6-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl N-[[(3S)-1-[6-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(piperidin-4-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide (CID 159393747) is 2-[1-[[6-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;6-(4-aminopiperidin-1-yl)-N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4-carboxamide;tert-butyl 4-[[[6-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl N-[[(3S)-1-[6-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(piperidin-4-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[1-[[6-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;6-(4-aminopiperidin-1-yl)-N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4-carboxamide;tert-butyl 4-[[[6-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl N-[[(3S)-1-[6-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(piperidin-4-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[1-[[6-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;6-(4-aminopiperidin-1-yl)-N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4-carboxamide;tert-butyl 4-[[[6-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl N-[[(3S)-1-[6-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(piperidin-4-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide is CC(NC(=O)c1cc(N2CCC(N)CC2)ncn1)c1ncc(C(=O)Cc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(NC(=O)c1cc(N2CC[C@@H](CN)C2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(NC(=O)c1cc(N2CC[C@@H](CNC(=O)OC(C)(C)C)C2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(NC(=O)c1cc(NC2CCNCC2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(NC(=O)c1cc(NCC2CCN(C(=O)OC(C)(C)C)CC2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.
What is the InChIKey of 2-[1-[[6-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;6-(4-aminopiperidin-1-yl)-N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4-carboxamide;tert-butyl 4-[[[6-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl N-[[(3S)-1-[6-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(piperidin-4-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide?
The InChIKey is LMLIKWUUVKUOCR-WNVTZYFYSA-N. The full InChI is InChI=1S/C28H32ClF3N8O4S.C27H30ClF3N8O4S.C23H23ClF3N7O2S.2C22H22ClF3N8O2S/c1-15(25-35-13-20(45-25)24(42)39-22-9-17(28(30,31)32)18(29)12-34-22)38-23(41)19-10-21(37-14-36-19)33-11-16-5-7-40(8-6-16)26(43)44-27(2,3)4;1-14(24-33-11-19(44-24)23(41)38-20-7-16(27(29,30)31)17(28)10-32-20)37-22(40)18-8-21(36-13-35-18)39-6-5-15(12-39)9-34-25(42)43-26(2,3)4;1-12(33-21(36)17-8-20(32-11-31-17)34-4-2-13(28)3-5-34)22-30-10-19(37-22)18(35)7-14-6-15(23(25,26)27)16(24)9-29-14;1-11(32-19(35)15-7-18(31-10-30-15)33-12-2-4-27-5-3-12)21-29-9-16(37-21)20(36)34-17-6-13(22(24,25)26)14(23)8-28-17;1-11(32-19(35)15-5-18(31-10-30-15)34-3-2-12(6-27)9-34)21-29-8-16(37-21)20(36)33-17-4-13(22(24,25)26)14(23)7-28-17/h9-10,12-16H,5-8,11H2,1-4H3,(H,38,41)(H,33,36,37)(H,34,39,42);7-8,10-11,13-15H,5-6,9,12H2,1-4H3,(H,34,42)(H,37,40)(H,32,38,41);6,8-13H,2-5,7,28H2,1H3,(H,33,36);6-12,27H,2-5H2,1H3,(H,32,35)(H,28,34,36)(H,30,31,33);4-5,7-8,10-12H,2-3,6,9,27H2,1H3,(H,32,35)(H,28,33,36)/t;14?,15-;;;11?,12-/m.0..0/s1.
What are the key properties of 2-[1-[[6-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;6-(4-aminopiperidin-1-yl)-N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4-carboxamide;tert-butyl 4-[[[6-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl N-[[(3S)-1-[6-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(piperidin-4-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide?
2-[1-[[6-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;6-(4-aminopiperidin-1-yl)-N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4-carboxamide;tert-butyl 4-[[[6-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl N-[[(3S)-1-[6-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(piperidin-4-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 2988.20 g/mol, XLogP of 22.18, 37 rotatable bonds, 15 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[6-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;6-(4-aminopiperidin-1-yl)-N-[1-[5-[2-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]acetyl]-1,3-thiazol-2-yl]ethyl]pyrimidine-4-carboxamide;tert-butyl 4-[[[6-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate;tert-butyl N-[[(3S)-1-[6-[1-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate;N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(piperidin-4-ylamino)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 159393747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).