N-[[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-[(1S,3S)-3-methoxy-3-methylcyclopentyl]pyrrole-3-carboxamide

C31H37F4N7O3 — CID 157047307

About N-[[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-[(1S,3S)-3-methoxy-3-methylcyclopentyl]pyrrole-3-carboxamide

N-[[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-[(1S,3S)-3-methoxy-3-methylcyclopentyl]pyrrole-3-carboxamide (PubChem CID 157047307) has the molecular formula C31H37F4N7O3 and a molecular weight of 631.68 g/mol. Its IUPAC name is N-[[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-[(1S,3S)-3-methoxy-3-methylcyclopentyl]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-[(1S,3S)-3-methoxy-3-methylcyclopentyl]pyrrole-3-carboxamide
• PubChem CID: 157047307
• Molecular Formula: C31H37F4N7O3
• Molecular Weight: 631.68 g/mol
• Exact Mass: 631.29
• IUPAC Name: N-[[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-[(1S,3S)-3-methoxy-3-methylcyclopentyl]pyrrole-3-carboxamide
• SMILES: CO[C@@]1(C)CC[C@H](n2ccc(C(=O)NCc3nc(-c4cc5c(N[C@@H]6CCN(C)C[C@@H]6F)cccc5n4CC(F)(F)F)no3)c2)C1
• InChI: InChI=1S/C31H37F4N7O3/c1-30(44-3)10-7-20(14-30)41-12-8-19(16-41)29(43)36-15-27-38-28(39-45-27)26-13-21-23(37-24-9-11-40(2)17-22(24)32)5-4-6-25(21)42(26)18-31(33,34)35/h4-6,8,12-13,16,20,22,24,37H,7,9-11,14-15,17-18H2,1-3H3,(H,36,43)/t20-,22-,24+,30-/m0/s1
• InChIKey: KAFXOCXWHQIKGQ-YSTKGVLISA-N
• XLogP: 5.57
• TPSA: 102.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.68
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-[(1S,3S)-3-methoxy-3-methylcyclopentyl]pyrrole-3-carboxamide?

The IUPAC name of N-[[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-[(1S,3S)-3-methoxy-3-methylcyclopentyl]pyrrole-3-carboxamide (CID 157047307) is N-[[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-[(1S,3S)-3-methoxy-3-methylcyclopentyl]pyrrole-3-carboxamide.

What is the SMILES notation for N-[[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-[(1S,3S)-3-methoxy-3-methylcyclopentyl]pyrrole-3-carboxamide?

The canonical SMILES for N-[[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-[(1S,3S)-3-methoxy-3-methylcyclopentyl]pyrrole-3-carboxamide is CO[C@@]1(C)CC[C@H](n2ccc(C(=O)NCc3nc(-c4cc5c(N[C@@H]6CCN(C)C[C@@H]6F)cccc5n4CC(F)(F)F)no3)c2)C1.

What is the InChIKey of N-[[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-[(1S,3S)-3-methoxy-3-methylcyclopentyl]pyrrole-3-carboxamide?

The InChIKey is KAFXOCXWHQIKGQ-YSTKGVLISA-N. The full InChI is InChI=1S/C31H37F4N7O3/c1-30(44-3)10-7-20(14-30)41-12-8-19(16-41)29(43)36-15-27-38-28(39-45-27)26-13-21-23(37-24-9-11-40(2)17-22(24)32)5-4-6-25(21)42(26)18-31(33,34)35/h4-6,8,12-13,16,20,22,24,37H,7,9-11,14-15,17-18H2,1-3H3,(H,36,43)/t20-,22-,24+,30-/m0/s1.

What are the key properties of N-[[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-[(1S,3S)-3-methoxy-3-methylcyclopentyl]pyrrole-3-carboxamide?

N-[[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-[(1S,3S)-3-methoxy-3-methylcyclopentyl]pyrrole-3-carboxamide has a molecular weight of 631.68 g/mol, XLogP of 5.57, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-[(1S,3S)-3-methoxy-3-methylcyclopentyl]pyrrole-3-carboxamide is sourced from PubChem (CID 157047307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).