(2S)-2-amino-3-methyl-N-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]-N-[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]butanamide;tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl-[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]butan-2-yl]carbamate

C55H68F6N18O6 — CID 167600352

IUPAC(2S)-2-amino-3-methyl-N-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]-N-[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]butanamide;tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl-[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]butan-2-yl]carbamate
SMILESCc1nc(N(Cc2cnn(Cc3ccc(C(F)(F)F)nc3)c2)C(=O)[C@@H](N)C(C)C)nc2c1NC(=O)[C@H](C)N2C.Cc1nc(N(Cc2cnn(Cc3ccc(C(F)(F)F)nc3)c2)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)nc2c1NC(=O)[C@H](C)N2C
InChIInChI=1S/C30H38F3N9O4.C25H30F3N9O2/c1-16(2)22(38-28(45)46-29(5,6)7)26(44)42(27-36-17(3)23-24(39-27)40(8)18(4)25(43)37-23)15-20-12-35-41(14-20)13-19-9-10-21(34-11-19)30(31,32)33;1-13(2)19(29)23(39)37(24-32-14(3)20-21(34-24)35(5)15(4)22(38)33-20)12-17-9-31-36(11-17)10-16-6-7-18(30-8-16)25(26,27)28/h9-12,14,16,18,22H,13,15H2,1-8H3,(H,37,43)(H,38,45);6-9,11,13,15,19H,10,12,29H2,1-5H3,(H,33,38)/t18-,22-;15-,19-/m00/s1
InChIKeyJQINJQRFRUNZQQ-ARFMDNBLSA-N
MW1191.26 g/mol
LogP7.04
Rot. Bonds15

About (2S)-2-amino-3-methyl-N-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]-N-[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]butanamide;tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl-[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]butan-2-yl]carbamate

(2S)-2-amino-3-methyl-N-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]-N-[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]butanamide;tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl-[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]butan-2-yl]carbamate (PubChem CID 167600352) has the molecular formula C55H68F6N18O6 and a molecular weight of 1191.26 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-N-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]-N-[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]butanamide;tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl-[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]butan-2-yl]carbamate.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-N-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]-N-[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]butanamide;tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl-[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]butan-2-yl]carbamate
PubChem CID167600352
Molecular FormulaC55H68F6N18O6
Molecular Weight1191.26 g/mol
Exact Mass1190.55
IUPAC Name(2S)-2-amino-3-methyl-N-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]-N-[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]butanamide;tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl-[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]butan-2-yl]carbamate
SMILESCc1nc(N(Cc2cnn(Cc3ccc(C(F)(F)F)nc3)c2)C(=O)[C@@H](N)C(C)C)nc2c1NC(=O)[C@H](C)N2C.Cc1nc(N(Cc2cnn(Cc3ccc(C(F)(F)F)nc3)c2)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)nc2c1NC(=O)[C@H](C)N2C
InChIInChI=1S/C30H38F3N9O4.C25H30F3N9O2/c1-16(2)22(38-28(45)46-29(5,6)7)26(44)42(27-36-17(3)23-24(39-27)40(8)18(4)25(43)37-23)15-20-12-35-41(14-20)13-19-9-10-21(34-11-19)30(31,32)33;1-13(2)19(29)23(39)37(24-32-14(3)20-21(34-24)35(5)15(4)22(38)33-20)12-17-9-31-36(11-17)10-16-6-7-18(30-8-16)25(26,27)28/h9-12,14,16,18,22H,13,15H2,1-8H3,(H,37,43)(H,38,45);6-9,11,13,15,19H,10,12,29H2,1-5H3,(H,33,38)/t18-,22-;15-,19-/m00/s1
InChIKeyJQINJQRFRUNZQQ-ARFMDNBLSA-N
XLogP7.04
TPSA282.63 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds15
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001191.26
LogP ≤ 57.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Analyze (2S)-2-amino-3-methyl-N-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]-N-[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]butanamide;tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl-[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]butan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

Wsf1-IN-1
CID 146194099
Tert-butyl 4-[4-[3-[5-(2,2,2-trifluoroethylcarbamoylamino)pyridin-3-yl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate
CID 68162123
1-[4-[4-[5-[(4,4-Difluoropiperidin-3-yl)methylamino]pyrido[3,4-b]pyrazin-7-yl]pyrazol-1-yl]piperidin-1-yl]ethanone
CID 71113537
Tert-butyl 5-[2-[3-[[1-[(2-fluorophenyl)methyl]pyrazolo[4,3-c]pyridin-6-yl]amino]pyrazol-1-yl]acetyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
CID 71494064
3-[(3R)-3-[[5-fluoro-6-[4-[[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
CID 118140606
tert-butyl (2-(4-(4-(2-(2-fluoroisonicotinamido)imidazo[1,2-b]pyridazin-6-yl)-3-(4-fluorophenyl)-1-methyl-1H-pyrazol-5-yl)piperazin-1-yl)-2-oxoethyl)carbamate
CID 118551228
tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate
CID 118965415
Tert-butyl 2-[5-[6-(aminomethyl)pyrimidin-4-yl]-2-(trifluoromethyl)-3-pyridinyl]-3-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]-2-azoniabicyclo[3.1.0]hexane-2-carboxylate
CID 123174161
Tert-butyl 2-[[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate
CID 126484157
tert-butyl (2S)-2-[[4-[[2-[6-(trifluoromethyl)pyridin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridin-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 126484158
Tert-butyl 4-[6-[[2-[4-[2-(trifluoromethyl)pyridin-4-yl]pyrazol-1-yl]acetyl]amino]pyridin-3-yl]piperazine-1-carboxylate
CID 130468706
tert-butyl N-[1-[5-fluoro-6-[1-(5-fluoro-2-pyridinyl)ethylamino]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]piperidin-4-yl]carbamate
CID 134587601

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-N-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]-N-[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]butanamide;tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl-[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]butan-2-yl]carbamate?
The IUPAC name of (2S)-2-amino-3-methyl-N-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]-N-[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]butanamide;tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl-[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]butan-2-yl]carbamate (CID 167600352) is (2S)-2-amino-3-methyl-N-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]-N-[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]butanamide;tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl-[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]butan-2-yl]carbamate.
What is the SMILES notation for (2S)-2-amino-3-methyl-N-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]-N-[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]butanamide;tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl-[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]butan-2-yl]carbamate?
The canonical SMILES for (2S)-2-amino-3-methyl-N-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]-N-[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]butanamide;tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl-[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]butan-2-yl]carbamate is Cc1nc(N(Cc2cnn(Cc3ccc(C(F)(F)F)nc3)c2)C(=O)[C@@H](N)C(C)C)nc2c1NC(=O)[C@H](C)N2C.Cc1nc(N(Cc2cnn(Cc3ccc(C(F)(F)F)nc3)c2)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)nc2c1NC(=O)[C@H](C)N2C.
What is the InChIKey of (2S)-2-amino-3-methyl-N-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]-N-[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]butanamide;tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl-[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]butan-2-yl]carbamate?
The InChIKey is JQINJQRFRUNZQQ-ARFMDNBLSA-N. The full InChI is InChI=1S/C30H38F3N9O4.C25H30F3N9O2/c1-16(2)22(38-28(45)46-29(5,6)7)26(44)42(27-36-17(3)23-24(39-27)40(8)18(4)25(43)37-23)15-20-12-35-41(14-20)13-19-9-10-21(34-11-19)30(31,32)33;1-13(2)19(29)23(39)37(24-32-14(3)20-21(34-24)35(5)15(4)22(38)33-20)12-17-9-31-36(11-17)10-16-6-7-18(30-8-16)25(26,27)28/h9-12,14,16,18,22H,13,15H2,1-8H3,(H,37,43)(H,38,45);6-9,11,13,15,19H,10,12,29H2,1-5H3,(H,33,38)/t18-,22-;15-,19-/m00/s1.
What are the key properties of (2S)-2-amino-3-methyl-N-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]-N-[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]butanamide;tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl-[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]butan-2-yl]carbamate?
(2S)-2-amino-3-methyl-N-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]-N-[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]butanamide;tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl-[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]butan-2-yl]carbamate has a molecular weight of 1191.26 g/mol, XLogP of 7.04, 15 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-N-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]-N-[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]butanamide;tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl-[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]butan-2-yl]carbamate is sourced from PubChem (CID 167600352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).