5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N,N-dimethyl-4-phenyl-1,3-thiazole-2-carboxamide;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[2-(2-methylpyrimidin-5-yl)-4-phenyl-1,3-thiazol-5-yl]urea

C100H109F8N23O9S2 — CID 160747395

IUPAC5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N,N-dimethyl-4-phenyl-1,3-thiazole-2-carboxamide;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[2-(2-methylpyrimidin-5-yl)-4-phenyl-1,3-thiazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2nc(-c3ccccc3)nn2C)[C@H](c2ccc(F)c(F)c2)C1.COCCN1C[C@@H](NC(=O)Nc2nc(C)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1.COCCN1C[C@@H](NC(=O)Nc2sc(-c3cnc(C)nc3)nc2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1.COCCN1C[C@@H](NC(=O)Nc2sc(C(=O)N(C)C)nc2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C28H28F2N6O2S.C26H29F2N5O3S.2C23H26F2N6O2/c1-17-31-13-20(14-32-17)26-34-25(18-6-4-3-5-7-18)27(39-26)35-28(37)33-24-16-36(10-11-38-2)15-21(24)19-8-9-22(29)23(30)12-19;1-32(2)25(34)24-30-22(16-7-5-4-6-8-16)23(37-24)31-26(35)29-21-15-33(11-12-36-3)14-18(21)17-9-10-19(27)20(28)13-17;1-30-22(27-21(29-30)15-6-4-3-5-7-15)28-23(32)26-20-14-31(10-11-33-2)13-17(20)16-8-9-18(24)19(25)12-16;1-15-26-22(31(29-15)17-6-4-3-5-7-17)28-23(32)27-21-14-30(10-11-33-2)13-18(21)16-8-9-19(24)20(25)12-16/h3-9,12-14,21,24H,10-11,15-16H2,1-2H3,(H2,33,35,37);4-10,13,18,21H,11-12,14-15H2,1-3H3,(H2,29,31,35);3-9,12,17,20H,10-11,13-14H2,1-2H3,(H2,26,27,28,29,32);3-9,12,18,21H,10-11,13-14H2,1-2H3,(H2,26,27,28,29,32)/t21-,24+;18-,21+;17-,20+;18-,21+/m0000/s1
InChIKeyRWJCMTNOSORWJY-IEYOISLOSA-N
MW1993.24 g/mol
LogP15.20
Rot. Bonds30

About 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N,N-dimethyl-4-phenyl-1,3-thiazole-2-carboxamide;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[2-(2-methylpyrimidin-5-yl)-4-phenyl-1,3-thiazol-5-yl]urea

5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N,N-dimethyl-4-phenyl-1,3-thiazole-2-carboxamide;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[2-(2-methylpyrimidin-5-yl)-4-phenyl-1,3-thiazol-5-yl]urea (PubChem CID 160747395) has the molecular formula C100H109F8N23O9S2 and a molecular weight of 1993.24 g/mol. Its IUPAC name is 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N,N-dimethyl-4-phenyl-1,3-thiazole-2-carboxamide;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[2-(2-methylpyrimidin-5-yl)-4-phenyl-1,3-thiazol-5-yl]urea.

Molecular Properties

Compound Name5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N,N-dimethyl-4-phenyl-1,3-thiazole-2-carboxamide;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[2-(2-methylpyrimidin-5-yl)-4-phenyl-1,3-thiazol-5-yl]urea
PubChem CID160747395
Molecular FormulaC100H109F8N23O9S2
Molecular Weight1993.24 g/mol
Exact Mass1991.81
IUPAC Name5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N,N-dimethyl-4-phenyl-1,3-thiazole-2-carboxamide;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[2-(2-methylpyrimidin-5-yl)-4-phenyl-1,3-thiazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2nc(-c3ccccc3)nn2C)[C@H](c2ccc(F)c(F)c2)C1.COCCN1C[C@@H](NC(=O)Nc2nc(C)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1.COCCN1C[C@@H](NC(=O)Nc2sc(-c3cnc(C)nc3)nc2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1.COCCN1C[C@@H](NC(=O)Nc2sc(C(=O)N(C)C)nc2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C28H28F2N6O2S.C26H29F2N5O3S.2C23H26F2N6O2/c1-17-31-13-20(14-32-17)26-34-25(18-6-4-3-5-7-18)27(39-26)35-28(37)33-24-16-36(10-11-38-2)15-21(24)19-8-9-22(29)23(30)12-19;1-32(2)25(34)24-30-22(16-7-5-4-6-8-16)23(37-24)31-26(35)29-21-15-33(11-12-36-3)14-18(21)17-9-10-19(27)20(28)13-17;1-30-22(27-21(29-30)15-6-4-3-5-7-15)28-23(32)26-20-14-31(10-11-33-2)13-17(20)16-8-9-18(24)19(25)12-16;1-15-26-22(31(29-15)17-6-4-3-5-7-17)28-23(32)27-21-14-30(10-11-33-2)13-18(21)16-8-9-19(24)20(25)12-16/h3-9,12-14,21,24H,10-11,15-16H2,1-2H3,(H2,33,35,37);4-10,13,18,21H,11-12,14-15H2,1-3H3,(H2,29,31,35);3-9,12,17,20H,10-11,13-14H2,1-2H3,(H2,26,27,28,29,32);3-9,12,18,21H,10-11,13-14H2,1-2H3,(H2,26,27,28,29,32)/t21-,24+;18-,21+;17-,20+;18-,21+/m0000/s1
InChIKeyRWJCMTNOSORWJY-IEYOISLOSA-N
XLogP15.20
TPSA347.69 Ų
H-Bond Donors8
H-Bond Acceptors25
Rotatable Bonds30
Heavy Atoms142
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001993.24
LogP ≤ 515.20
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1025

Analyze 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N,N-dimethyl-4-phenyl-1,3-thiazole-2-carboxamide;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[2-(2-methylpyrimidin-5-yl)-4-phenyl-1,3-thiazol-5-yl]urea with MolForge

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Related Compounds

N-[2-(dimethylamino)ethyl]-7-(5-fluoro-2,3-dihydroindol-1-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide;7-(5-fluoro-2,3-dihydroindol-1-yl)-N-(oxetan-3-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide;7-(5-fluoro-2,3-dihydroindol-1-yl)-N-(3-pyrazol-1-ylpropyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide;7-(5-fluoro-2,3-dihydroindol-1-yl)-N-(2-pyrrolidin-1-ylethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide;N-methyl-7-[5-(trifluoromethyl)-2,3-dihydroindol-1-yl]-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide
CID 159155743
2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]ethanone
CID 160007884
(2S)-N-(4-amino-5-phenyl-1,3-thiazol-2-yl)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(5-methyl-2-phenylpyrazol-3-yl)pyrrolidine-2-carboxamide;bis((2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2-phenylpyrazol-3-yl)pyrrolidine-2-carboxamide)
CID 157201852
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(1,5-dimethylpyrazol-4-yl)-4-methyl-1-phenylpyrazol-5-yl]urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-1-phenyl-3-(1-propan-2-ylpyrazol-4-yl)pyrazol-5-yl]urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-1-phenyl-3-pyrimidin-5-ylpyrazol-5-yl)urea
CID 157565317
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylimidazol-4-yl)-1-phenylpyrazol-5-yl]urea;1-[3-[2-(dimethylamino)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea;1-[3-(1-ethylpyrazol-4-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
CID 157744281
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2,6-dimethyl-4-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(2-methyl-1,3-thiazol-5-yl)-1-phenylpyrazol-5-yl]urea;1-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-1-phenyl-3-(1-propan-2-ylpyrazol-4-yl)pyrazol-5-yl]urea
CID 157744973
N-[2-(dimethylamino)ethyl]-7-(5-fluoro-2,3-dihydroindol-1-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide;7-(5-fluoro-2,3-dihydroindol-1-yl)-N-[3-(methylamino)propyl]-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide;7-(5-fluoro-2,3-dihydroindol-1-yl)-N-(3-pyrazol-1-ylpropyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide;7-(5-fluoro-2,3-dihydroindol-1-yl)-N-(2-pyrrolidin-1-ylethyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide
CID 158277928
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(1,3-dimethylpyrazol-4-yl)-4-methyl-1-phenylpyrazol-5-yl]urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(1,5-dimethylpyrazol-4-yl)-4-methyl-1-phenylpyrazol-5-yl]urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-1-phenyl-3-pyrimidin-5-ylpyrazol-5-yl)urea
CID 158596519
7-(3,3-dimethyl-2H-indol-1-yl)-N-(3-pyrrolidin-1-ylpropyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide;7-(5-fluoro-2,3-dihydroindol-1-yl)-N-(oxetan-3-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide;7-(5-fluoro-2,3-dihydroindol-1-yl)-N-(oxolan-3-yl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide;7-(5-fluoro-2,3-dihydroindol-1-yl)-N-piperidin-4-yl-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide;7-(5-fluoro-2,3-dihydroindol-1-yl)-N-(3-pyrazol-1-ylpropyl)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide
CID 158829967
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-methyl-N-(1-methyl-3-phenylpyrazol-4-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-methyl-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(5-phenyl-2-pyrazin-2-yl-1,3-thiazol-4-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(3-phenylthiophen-2-yl)pyrrolidine-2-carboxamide
CID 158992644
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(1,3-dimethylpyrazol-4-yl)-4-methyl-1-phenylpyrazol-5-yl]urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[3-(1,5-dimethylpyrazol-4-yl)-4-methyl-1-phenylpyrazol-5-yl]urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-1-phenyl-3-(1-propan-2-ylpyrazol-4-yl)pyrazol-5-yl]urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4-methyl-1-phenyl-3-pyrimidin-5-ylpyrazol-5-yl)urea
CID 159487922
(2S)-N-(4-amino-5-phenyl-1,3-thiazol-2-yl)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(5-methyl-2-phenylpyrazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(2-phenylpyrazol-3-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
CID 160085154

Frequently Asked Questions

What is the IUPAC name of 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N,N-dimethyl-4-phenyl-1,3-thiazole-2-carboxamide;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[2-(2-methylpyrimidin-5-yl)-4-phenyl-1,3-thiazol-5-yl]urea?
The IUPAC name of 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N,N-dimethyl-4-phenyl-1,3-thiazole-2-carboxamide;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[2-(2-methylpyrimidin-5-yl)-4-phenyl-1,3-thiazol-5-yl]urea (CID 160747395) is 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N,N-dimethyl-4-phenyl-1,3-thiazole-2-carboxamide;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[2-(2-methylpyrimidin-5-yl)-4-phenyl-1,3-thiazol-5-yl]urea.
What is the SMILES notation for 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N,N-dimethyl-4-phenyl-1,3-thiazole-2-carboxamide;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[2-(2-methylpyrimidin-5-yl)-4-phenyl-1,3-thiazol-5-yl]urea?
The canonical SMILES for 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N,N-dimethyl-4-phenyl-1,3-thiazole-2-carboxamide;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[2-(2-methylpyrimidin-5-yl)-4-phenyl-1,3-thiazol-5-yl]urea is COCCN1C[C@@H](NC(=O)Nc2nc(-c3ccccc3)nn2C)[C@H](c2ccc(F)c(F)c2)C1.COCCN1C[C@@H](NC(=O)Nc2nc(C)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1.COCCN1C[C@@H](NC(=O)Nc2sc(-c3cnc(C)nc3)nc2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1.COCCN1C[C@@H](NC(=O)Nc2sc(C(=O)N(C)C)nc2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1.
What is the InChIKey of 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N,N-dimethyl-4-phenyl-1,3-thiazole-2-carboxamide;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[2-(2-methylpyrimidin-5-yl)-4-phenyl-1,3-thiazol-5-yl]urea?
The InChIKey is RWJCMTNOSORWJY-IEYOISLOSA-N. The full InChI is InChI=1S/C28H28F2N6O2S.C26H29F2N5O3S.2C23H26F2N6O2/c1-17-31-13-20(14-32-17)26-34-25(18-6-4-3-5-7-18)27(39-26)35-28(37)33-24-16-36(10-11-38-2)15-21(24)19-8-9-22(29)23(30)12-19;1-32(2)25(34)24-30-22(16-7-5-4-6-8-16)23(37-24)31-26(35)29-21-15-33(11-12-36-3)14-18(21)17-9-10-19(27)20(28)13-17;1-30-22(27-21(29-30)15-6-4-3-5-7-15)28-23(32)26-20-14-31(10-11-33-2)13-17(20)16-8-9-18(24)19(25)12-16;1-15-26-22(31(29-15)17-6-4-3-5-7-17)28-23(32)27-21-14-30(10-11-33-2)13-18(21)16-8-9-19(24)20(25)12-16/h3-9,12-14,21,24H,10-11,15-16H2,1-2H3,(H2,33,35,37);4-10,13,18,21H,11-12,14-15H2,1-3H3,(H2,29,31,35);3-9,12,17,20H,10-11,13-14H2,1-2H3,(H2,26,27,28,29,32);3-9,12,18,21H,10-11,13-14H2,1-2H3,(H2,26,27,28,29,32)/t21-,24+;18-,21+;17-,20+;18-,21+/m0000/s1.
What are the key properties of 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N,N-dimethyl-4-phenyl-1,3-thiazole-2-carboxamide;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[2-(2-methylpyrimidin-5-yl)-4-phenyl-1,3-thiazol-5-yl]urea?
5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N,N-dimethyl-4-phenyl-1,3-thiazole-2-carboxamide;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[2-(2-methylpyrimidin-5-yl)-4-phenyl-1,3-thiazol-5-yl]urea has a molecular weight of 1993.24 g/mol, XLogP of 15.20, 30 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N,N-dimethyl-4-phenyl-1,3-thiazole-2-carboxamide;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)urea;1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[2-(2-methylpyrimidin-5-yl)-4-phenyl-1,3-thiazol-5-yl]urea is sourced from PubChem (CID 160747395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).