N-[3-[3-(cyanomethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7,7-difluoro-4-[[(3S)-3-methylpiperidin-1-yl]methyl]-5,6-dihydrocyclopenta[b]pyridine-2-carboxamide

C31H35F2N7O — CID 175929776

About N-[3-[3-(cyanomethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7,7-difluoro-4-[[(3S)-3-methylpiperidin-1-yl]methyl]-5,6-dihydrocyclopenta[b]pyridine-2-carboxamide

N-[3-[3-(cyanomethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7,7-difluoro-4-[[(3S)-3-methylpiperidin-1-yl]methyl]-5,6-dihydrocyclopenta[b]pyridine-2-carboxamide (PubChem CID 175929776) has the molecular formula C31H35F2N7O and a molecular weight of 559.67 g/mol. Its IUPAC name is N-[3-[3-(cyanomethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7,7-difluoro-4-[[(3S)-3-methylpiperidin-1-yl]methyl]-5,6-dihydrocyclopenta[b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[3-(cyanomethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7,7-difluoro-4-[[(3S)-3-methylpiperidin-1-yl]methyl]-5,6-dihydrocyclopenta[b]pyridine-2-carboxamide
• PubChem CID: 175929776
• Molecular Formula: C31H35F2N7O
• Molecular Weight: 559.67 g/mol
• Exact Mass: 559.29
• IUPAC Name: N-[3-[3-(cyanomethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7,7-difluoro-4-[[(3S)-3-methylpiperidin-1-yl]methyl]-5,6-dihydrocyclopenta[b]pyridine-2-carboxamide
• SMILES: C[C@H]1CCCN(Cc2cc(C(=O)Nc3cccc(C4(c5nncn5C)CC(CC#N)C4)c3)nc3c2CCC3(F)F)C1
• InChI: InChI=1S/C31H35F2N7O/c1-20-5-4-12-40(17-20)18-22-13-26(37-27-25(22)8-10-31(27,32)33)28(41)36-24-7-3-6-23(14-24)30(15-21(16-30)9-11-34)29-38-35-19-39(29)2/h3,6-7,13-14,19-21H,4-5,8-10,12,15-18H2,1-2H3,(H,36,41)/t20-,21?,30?/m0/s1
• InChIKey: XTBRXWILTJRPIL-UGBVZGCJSA-N
• XLogP: 5.34
• TPSA: 99.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.67
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(cyanomethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7,7-difluoro-4-[[(3S)-3-methylpiperidin-1-yl]methyl]-5,6-dihydrocyclopenta[b]pyridine-2-carboxamide?

The IUPAC name of N-[3-[3-(cyanomethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7,7-difluoro-4-[[(3S)-3-methylpiperidin-1-yl]methyl]-5,6-dihydrocyclopenta[b]pyridine-2-carboxamide (CID 175929776) is N-[3-[3-(cyanomethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7,7-difluoro-4-[[(3S)-3-methylpiperidin-1-yl]methyl]-5,6-dihydrocyclopenta[b]pyridine-2-carboxamide.

What is the SMILES notation for N-[3-[3-(cyanomethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7,7-difluoro-4-[[(3S)-3-methylpiperidin-1-yl]methyl]-5,6-dihydrocyclopenta[b]pyridine-2-carboxamide?

The canonical SMILES for N-[3-[3-(cyanomethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7,7-difluoro-4-[[(3S)-3-methylpiperidin-1-yl]methyl]-5,6-dihydrocyclopenta[b]pyridine-2-carboxamide is C[C@H]1CCCN(Cc2cc(C(=O)Nc3cccc(C4(c5nncn5C)CC(CC#N)C4)c3)nc3c2CCC3(F)F)C1.

What is the InChIKey of N-[3-[3-(cyanomethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7,7-difluoro-4-[[(3S)-3-methylpiperidin-1-yl]methyl]-5,6-dihydrocyclopenta[b]pyridine-2-carboxamide?

The InChIKey is XTBRXWILTJRPIL-UGBVZGCJSA-N. The full InChI is InChI=1S/C31H35F2N7O/c1-20-5-4-12-40(17-20)18-22-13-26(37-27-25(22)8-10-31(27,32)33)28(41)36-24-7-3-6-23(14-24)30(15-21(16-30)9-11-34)29-38-35-19-39(29)2/h3,6-7,13-14,19-21H,4-5,8-10,12,15-18H2,1-2H3,(H,36,41)/t20-,21?,30?/m0/s1.

What are the key properties of N-[3-[3-(cyanomethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7,7-difluoro-4-[[(3S)-3-methylpiperidin-1-yl]methyl]-5,6-dihydrocyclopenta[b]pyridine-2-carboxamide?

N-[3-[3-(cyanomethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7,7-difluoro-4-[[(3S)-3-methylpiperidin-1-yl]methyl]-5,6-dihydrocyclopenta[b]pyridine-2-carboxamide has a molecular weight of 559.67 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-(cyanomethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-7,7-difluoro-4-[[(3S)-3-methylpiperidin-1-yl]methyl]-5,6-dihydrocyclopenta[b]pyridine-2-carboxamide is sourced from PubChem (CID 175929776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).