5-[[2-(1-adamantyl)acetyl]amino]-1-[(1R)-1-[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide

C42H55F2N5O3S — CID 175436287

IUPAC5-[[2-(1-adamantyl)acetyl]amino]-1-[(1R)-1-[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide
SMILESCSc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCC(NC3CC(F)(F)C3)CC2)c2ccc(NC(=O)CC34CC5CC(CC(C5)C3)C4)cc12
InChIInChI=1S/C42H55F2N5O3S/c1-23-11-36(53-4)34(39(51)46-23)22-45-40(52)38-25(3)49(24(2)29-5-7-30(8-6-29)47-32-19-42(43,44)20-32)35-10-9-31(15-33(35)38)48-37(50)21-41-16-26-12-27(17-41)14-28(13-26)18-41/h9-11,15,24,26-30,32,47H,5-8,12-14,16-22H2,1-4H3,(H,45,52)(H,46,51)(H,48,50)/t24-,26?,27?,28?,29?,30?,41?/m1/s1
InChIKeyWMVWVDPYNCCFHV-RYHZPMBFSA-N
MW748.00 g/mol
LogP8.65
Rot. Bonds11

About 5-[[2-(1-adamantyl)acetyl]amino]-1-[(1R)-1-[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide

5-[[2-(1-adamantyl)acetyl]amino]-1-[(1R)-1-[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide (PubChem CID 175436287) has the molecular formula C42H55F2N5O3S and a molecular weight of 748.00 g/mol. Its IUPAC name is 5-[[2-(1-adamantyl)acetyl]amino]-1-[(1R)-1-[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide.

Molecular Properties

Compound Name5-[[2-(1-adamantyl)acetyl]amino]-1-[(1R)-1-[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide
PubChem CID175436287
Molecular FormulaC42H55F2N5O3S
Molecular Weight748.00 g/mol
Exact Mass747.40
IUPAC Name5-[[2-(1-adamantyl)acetyl]amino]-1-[(1R)-1-[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide
SMILESCSc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCC(NC3CC(F)(F)C3)CC2)c2ccc(NC(=O)CC34CC5CC(CC(C5)C3)C4)cc12
InChIInChI=1S/C42H55F2N5O3S/c1-23-11-36(53-4)34(39(51)46-23)22-45-40(52)38-25(3)49(24(2)29-5-7-30(8-6-29)47-32-19-42(43,44)20-32)35-10-9-31(15-33(35)38)48-37(50)21-41-16-26-12-27(17-41)14-28(13-26)18-41/h9-11,15,24,26-30,32,47H,5-8,12-14,16-22H2,1-4H3,(H,45,52)(H,46,51)(H,48,50)/t24-,26?,27?,28?,29?,30?,41?/m1/s1
InChIKeyWMVWVDPYNCCFHV-RYHZPMBFSA-N
XLogP8.65
TPSA108.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.00
LogP ≤ 58.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 5-[[2-(1-adamantyl)acetyl]amino]-1-[(1R)-1-[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide with MolForge

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Related Compounds

1-[1-[1-[2-(1-adamantyl)acetyl]piperidin-4-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide
CID 175436273
1-[1-(4-methoxycyclohexyl)ethyl]-2-methyl-5-(methylamino)-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide
CID 156540331
1-[(1R)-1-[4-[(3-hydroxy-1-methylcyclobutyl)amino]cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide
CID 156561910
1-[(1R)-1-[4-[3-(1-adamantyl)propylamino]cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide
CID 175436290
2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1R)-1-[4-[[(3R)-oxolane-3-carbonyl]amino]cyclohexyl]ethyl]indole-3-carboxamide
CID 156561721
2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[1-[4-[(3-methyloxolan-3-yl)amino]cyclohexyl]ethyl]indole-3-carboxamide
CID 166666471
1-[(1R)-1-[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]ethyl]-2-methyl-6-[1-[(3R)-3-[2-methyl-3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]indol-1-yl]-3-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]propyl]pyrazol-4-yl]-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide
CID 156561952
2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1R)-1-[8-(oxetan-3-ylamino)spiro[2.5]octan-5-yl]ethyl]indole-3-carboxamide
CID 156561797
2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1R)-1-[4-[[2-methyl-1-(trifluoromethoxy)propan-2-yl]amino]cyclohexyl]ethyl]indole-3-carboxamide
CID 156561920
1-[1-(1-ethylsulfonylpiperidin-4-yl)ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide
CID 166666466
2-methyl-N-[3-[(1R)-1-[2-methyl-3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]indol-1-yl]ethyl]cyclobutyl]-1,3-thiazole-4-carboxamide
CID 156561872
1-[1-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide
CID 166666458

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(1-adamantyl)acetyl]amino]-1-[(1R)-1-[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide?
The IUPAC name of 5-[[2-(1-adamantyl)acetyl]amino]-1-[(1R)-1-[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide (CID 175436287) is 5-[[2-(1-adamantyl)acetyl]amino]-1-[(1R)-1-[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide.
What is the SMILES notation for 5-[[2-(1-adamantyl)acetyl]amino]-1-[(1R)-1-[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide?
The canonical SMILES for 5-[[2-(1-adamantyl)acetyl]amino]-1-[(1R)-1-[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide is CSc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCC(NC3CC(F)(F)C3)CC2)c2ccc(NC(=O)CC34CC5CC(CC(C5)C3)C4)cc12.
What is the InChIKey of 5-[[2-(1-adamantyl)acetyl]amino]-1-[(1R)-1-[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide?
The InChIKey is WMVWVDPYNCCFHV-RYHZPMBFSA-N. The full InChI is InChI=1S/C42H55F2N5O3S/c1-23-11-36(53-4)34(39(51)46-23)22-45-40(52)38-25(3)49(24(2)29-5-7-30(8-6-29)47-32-19-42(43,44)20-32)35-10-9-31(15-33(35)38)48-37(50)21-41-16-26-12-27(17-41)14-28(13-26)18-41/h9-11,15,24,26-30,32,47H,5-8,12-14,16-22H2,1-4H3,(H,45,52)(H,46,51)(H,48,50)/t24-,26?,27?,28?,29?,30?,41?/m1/s1.
What are the key properties of 5-[[2-(1-adamantyl)acetyl]amino]-1-[(1R)-1-[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide?
5-[[2-(1-adamantyl)acetyl]amino]-1-[(1R)-1-[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide has a molecular weight of 748.00 g/mol, XLogP of 8.65, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(1-adamantyl)acetyl]amino]-1-[(1R)-1-[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide is sourced from PubChem (CID 175436287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).