(4aS,7aS)-1-(2-fluoro-6-methylbenzoyl)-N-(1-methylindazol-5-yl)-2-[4-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide

C37H39F4N5O2 — CID 171362500

About (4aS,7aS)-1-(2-fluoro-6-methylbenzoyl)-N-(1-methylindazol-5-yl)-2-[4-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide

(4aS,7aS)-1-(2-fluoro-6-methylbenzoyl)-N-(1-methylindazol-5-yl)-2-[4-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide (PubChem CID 171362500) has the molecular formula C37H39F4N5O2 and a molecular weight of 661.74 g/mol. Its IUPAC name is (4aS,7aS)-1-(2-fluoro-6-methylbenzoyl)-N-(1-methylindazol-5-yl)-2-[4-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: (4aS,7aS)-1-(2-fluoro-6-methylbenzoyl)-N-(1-methylindazol-5-yl)-2-[4-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide
• PubChem CID: 171362500
• Molecular Formula: C37H39F4N5O2
• Molecular Weight: 661.74 g/mol
• Exact Mass: 661.30
• IUPAC Name: (4aS,7aS)-1-(2-fluoro-6-methylbenzoyl)-N-(1-methylindazol-5-yl)-2-[4-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide
• SMILES: Cc1cccc(F)c1C(=O)N1C(c2ccc(CN3CCC[C@@H]3C(F)(F)F)cc2)C(C(=O)Nc2ccc3c(cnn3C)c2)C[C@@H]2CCC[C@@H]21
• InChI: InChI=1S/C37H39F4N5O2/c1-22-6-3-8-29(38)33(22)36(48)46-31-9-4-7-25(31)19-28(35(47)43-27-15-16-30-26(18-27)20-42-44(30)2)34(46)24-13-11-23(12-14-24)21-45-17-5-10-32(45)37(39,40)41/h3,6,8,11-16,18,20,25,28,31-32,34H,4-5,7,9-10,17,19,21H2,1-2H3,(H,43,47)/t25-,28?,31-,32+,34?/m0/s1
• InChIKey: XTMWRFWKFNKXBO-XHDLRFMSSA-N
• XLogP: 7.56
• TPSA: 70.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.74
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-1-(2-fluoro-6-methylbenzoyl)-N-(1-methylindazol-5-yl)-2-[4-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide?

The IUPAC name of (4aS,7aS)-1-(2-fluoro-6-methylbenzoyl)-N-(1-methylindazol-5-yl)-2-[4-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide (CID 171362500) is (4aS,7aS)-1-(2-fluoro-6-methylbenzoyl)-N-(1-methylindazol-5-yl)-2-[4-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide.

What is the SMILES notation for (4aS,7aS)-1-(2-fluoro-6-methylbenzoyl)-N-(1-methylindazol-5-yl)-2-[4-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide?

The canonical SMILES for (4aS,7aS)-1-(2-fluoro-6-methylbenzoyl)-N-(1-methylindazol-5-yl)-2-[4-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide is Cc1cccc(F)c1C(=O)N1C(c2ccc(CN3CCC[C@@H]3C(F)(F)F)cc2)C(C(=O)Nc2ccc3c(cnn3C)c2)C[C@@H]2CCC[C@@H]21.

What is the InChIKey of (4aS,7aS)-1-(2-fluoro-6-methylbenzoyl)-N-(1-methylindazol-5-yl)-2-[4-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide?

The InChIKey is XTMWRFWKFNKXBO-XHDLRFMSSA-N. The full InChI is InChI=1S/C37H39F4N5O2/c1-22-6-3-8-29(38)33(22)36(48)46-31-9-4-7-25(31)19-28(35(47)43-27-15-16-30-26(18-27)20-42-44(30)2)34(46)24-13-11-23(12-14-24)21-45-17-5-10-32(45)37(39,40)41/h3,6,8,11-16,18,20,25,28,31-32,34H,4-5,7,9-10,17,19,21H2,1-2H3,(H,43,47)/t25-,28?,31-,32+,34?/m0/s1.

What are the key properties of (4aS,7aS)-1-(2-fluoro-6-methylbenzoyl)-N-(1-methylindazol-5-yl)-2-[4-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide?

(4aS,7aS)-1-(2-fluoro-6-methylbenzoyl)-N-(1-methylindazol-5-yl)-2-[4-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide has a molecular weight of 661.74 g/mol, XLogP of 7.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,7aS)-1-(2-fluoro-6-methylbenzoyl)-N-(1-methylindazol-5-yl)-2-[4-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide is sourced from PubChem (CID 171362500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).