4-[[(7R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]amino]-1-[1-(difluoromethyl)cyclopropyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-oxopyridine-3-carboxamide

C27H31F5N4O2 — CID 169321523

About 4-[[(7R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]amino]-1-[1-(difluoromethyl)cyclopropyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-oxopyridine-3-carboxamide

4-[[(7R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]amino]-1-[1-(difluoromethyl)cyclopropyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-oxopyridine-3-carboxamide (PubChem CID 169321523) has the molecular formula C27H31F5N4O2 and a molecular weight of 538.56 g/mol. Its IUPAC name is 4-[[(7R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]amino]-1-[1-(difluoromethyl)cyclopropyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[[(7R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]amino]-1-[1-(difluoromethyl)cyclopropyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-oxopyridine-3-carboxamide
• PubChem CID: 169321523
• Molecular Formula: C27H31F5N4O2
• Molecular Weight: 538.56 g/mol
• Exact Mass: 538.24
• IUPAC Name: 4-[[(7R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]amino]-1-[1-(difluoromethyl)cyclopropyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-oxopyridine-3-carboxamide
• SMILES: C[C@@H](NC(=O)c1cn(C2(C(F)F)CC2)c(=O)cc1N[C@@H]1CCN2CCC[C@@H]2C1)c1cccc(C(F)F)c1F
• InChI: InChI=1S/C27H31F5N4O2/c1-15(18-5-2-6-19(23(18)28)24(29)30)33-25(38)20-14-36(27(8-9-27)26(31)32)22(37)13-21(20)34-16-7-11-35-10-3-4-17(35)12-16/h2,5-6,13-17,24,26,34H,3-4,7-12H2,1H3,(H,33,38)/t15-,16-,17-/m1/s1
• InChIKey: XGXLOYCFMXIJSO-BRWVUGGUSA-N
• XLogP: 5.21
• TPSA: 66.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.56
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[(7R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]amino]-1-[1-(difluoromethyl)cyclopropyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-oxopyridine-3-carboxamide?

The IUPAC name of 4-[[(7R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]amino]-1-[1-(difluoromethyl)cyclopropyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-oxopyridine-3-carboxamide (CID 169321523) is 4-[[(7R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]amino]-1-[1-(difluoromethyl)cyclopropyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-oxopyridine-3-carboxamide.

What is the SMILES notation for 4-[[(7R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]amino]-1-[1-(difluoromethyl)cyclopropyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-oxopyridine-3-carboxamide?

The canonical SMILES for 4-[[(7R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]amino]-1-[1-(difluoromethyl)cyclopropyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-oxopyridine-3-carboxamide is C[C@@H](NC(=O)c1cn(C2(C(F)F)CC2)c(=O)cc1N[C@@H]1CCN2CCC[C@@H]2C1)c1cccc(C(F)F)c1F.

What is the InChIKey of 4-[[(7R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]amino]-1-[1-(difluoromethyl)cyclopropyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-oxopyridine-3-carboxamide?

The InChIKey is XGXLOYCFMXIJSO-BRWVUGGUSA-N. The full InChI is InChI=1S/C27H31F5N4O2/c1-15(18-5-2-6-19(23(18)28)24(29)30)33-25(38)20-14-36(27(8-9-27)26(31)32)22(37)13-21(20)34-16-7-11-35-10-3-4-17(35)12-16/h2,5-6,13-17,24,26,34H,3-4,7-12H2,1H3,(H,33,38)/t15-,16-,17-/m1/s1.

What are the key properties of 4-[[(7R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]amino]-1-[1-(difluoromethyl)cyclopropyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-oxopyridine-3-carboxamide?

4-[[(7R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]amino]-1-[1-(difluoromethyl)cyclopropyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-oxopyridine-3-carboxamide has a molecular weight of 538.56 g/mol, XLogP of 5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(7R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]amino]-1-[1-(difluoromethyl)cyclopropyl]-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-oxopyridine-3-carboxamide is sourced from PubChem (CID 169321523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).