(4aS,7aS)-2-[4-(cyclopentylamino)phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1-(pyrimidine-5-carbonyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide

C33H36F3N5O2 — CID 171362478

About (4aS,7aS)-2-[4-(cyclopentylamino)phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1-(pyrimidine-5-carbonyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide

(4aS,7aS)-2-[4-(cyclopentylamino)phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1-(pyrimidine-5-carbonyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide (PubChem CID 171362478) has the molecular formula C33H36F3N5O2 and a molecular weight of 591.68 g/mol. Its IUPAC name is (4aS,7aS)-2-[4-(cyclopentylamino)phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1-(pyrimidine-5-carbonyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: (4aS,7aS)-2-[4-(cyclopentylamino)phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1-(pyrimidine-5-carbonyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide
• PubChem CID: 171362478
• Molecular Formula: C33H36F3N5O2
• Molecular Weight: 591.68 g/mol
• Exact Mass: 591.28
• IUPAC Name: (4aS,7aS)-2-[4-(cyclopentylamino)phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1-(pyrimidine-5-carbonyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide
• SMILES: Cc1ccc(NC(=O)C2C[C@@H]3CCC[C@@H]3N(C(=O)c3cncnc3)C2c2ccc(NC3CCCC3)cc2)cc1C(F)(F)F
• InChI: InChI=1S/C33H36F3N5O2/c1-20-9-12-26(16-28(20)33(34,35)36)40-31(42)27-15-22-5-4-8-29(22)41(32(43)23-17-37-19-38-18-23)30(27)21-10-13-25(14-11-21)39-24-6-2-3-7-24/h9-14,16-19,22,24,27,29-30,39H,2-8,15H2,1H3,(H,40,42)/t22-,27?,29-,30?/m0/s1
• InChIKey: UGSYOFGKRFBGHP-UJRKTCPMSA-N
• XLogP: 7.17
• TPSA: 87.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.68
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-2-[4-(cyclopentylamino)phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1-(pyrimidine-5-carbonyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide?

The IUPAC name of (4aS,7aS)-2-[4-(cyclopentylamino)phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1-(pyrimidine-5-carbonyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide (CID 171362478) is (4aS,7aS)-2-[4-(cyclopentylamino)phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1-(pyrimidine-5-carbonyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide.

What is the SMILES notation for (4aS,7aS)-2-[4-(cyclopentylamino)phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1-(pyrimidine-5-carbonyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide?

The canonical SMILES for (4aS,7aS)-2-[4-(cyclopentylamino)phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1-(pyrimidine-5-carbonyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide is Cc1ccc(NC(=O)C2C[C@@H]3CCC[C@@H]3N(C(=O)c3cncnc3)C2c2ccc(NC3CCCC3)cc2)cc1C(F)(F)F.

What is the InChIKey of (4aS,7aS)-2-[4-(cyclopentylamino)phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1-(pyrimidine-5-carbonyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide?

The InChIKey is UGSYOFGKRFBGHP-UJRKTCPMSA-N. The full InChI is InChI=1S/C33H36F3N5O2/c1-20-9-12-26(16-28(20)33(34,35)36)40-31(42)27-15-22-5-4-8-29(22)41(32(43)23-17-37-19-38-18-23)30(27)21-10-13-25(14-11-21)39-24-6-2-3-7-24/h9-14,16-19,22,24,27,29-30,39H,2-8,15H2,1H3,(H,40,42)/t22-,27?,29-,30?/m0/s1.

What are the key properties of (4aS,7aS)-2-[4-(cyclopentylamino)phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1-(pyrimidine-5-carbonyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide?

(4aS,7aS)-2-[4-(cyclopentylamino)phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1-(pyrimidine-5-carbonyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide has a molecular weight of 591.68 g/mol, XLogP of 7.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,7aS)-2-[4-(cyclopentylamino)phenyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1-(pyrimidine-5-carbonyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide is sourced from PubChem (CID 171362478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).