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-[(1R,2S)-2-methoxycyclopentyl]pyrrole-3-carboxamide

C30H35F4N7O3 — CID 157047363

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-[(1R,2S)-2-methoxycyclopentyl]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-[(1R,2S)-2-methoxycyclopentyl]pyrrole-3-carboxamide (PubChem CID 157047363) has the molecular formula C30H35F4N7O3 and a molecular weight of 617.65 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-[(1R,2S)-2-methoxycyclopentyl]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-[(1R,2S)-2-methoxycyclopentyl]pyrrole-3-carboxamide
• PubChem CID: 157047363
• Molecular Formula: C30H35F4N7O3
• Molecular Weight: 617.65 g/mol
• Exact Mass: 617.27
• 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-[(1R,2S)-2-methoxycyclopentyl]pyrrole-3-carboxamide
• SMILES: CO[C@H]1CCC[C@H]1n1ccc(C(=O)NCc2nc(-c3cc4c(N[C@@H]5CCN(C)C[C@@H]5F)cccc4n3CC(F)(F)F)no2)c1
• InChI: InChI=1S/C30H35F4N7O3/c1-39-11-10-22(20(31)16-39)36-21-5-3-6-23-19(21)13-25(41(23)17-30(32,33)34)28-37-27(44-38-28)14-35-29(42)18-9-12-40(15-18)24-7-4-8-26(24)43-2/h3,5-6,9,12-13,15,20,22,24,26,36H,4,7-8,10-11,14,16-17H2,1-2H3,(H,35,42)/t20-,22+,24+,26-/m0/s1
• InChIKey: HQQUUAMAGJOZQS-RXDHMRHRSA-N
• XLogP: 5.18
• TPSA: 102.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.65
LogP ≤ 5	5.18
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-[(1R,2S)-2-methoxycyclopentyl]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-[(1R,2S)-2-methoxycyclopentyl]pyrrole-3-carboxamide (CID 157047363) 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-[(1R,2S)-2-methoxycyclopentyl]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-[(1R,2S)-2-methoxycyclopentyl]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-[(1R,2S)-2-methoxycyclopentyl]pyrrole-3-carboxamide is CO[C@H]1CCC[C@H]1n1ccc(C(=O)NCc2nc(-c3cc4c(N[C@@H]5CCN(C)C[C@@H]5F)cccc4n3CC(F)(F)F)no2)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-[(1R,2S)-2-methoxycyclopentyl]pyrrole-3-carboxamide?

The InChIKey is HQQUUAMAGJOZQS-RXDHMRHRSA-N. The full InChI is InChI=1S/C30H35F4N7O3/c1-39-11-10-22(20(31)16-39)36-21-5-3-6-23-19(21)13-25(41(23)17-30(32,33)34)28-37-27(44-38-28)14-35-29(42)18-9-12-40(15-18)24-7-4-8-26(24)43-2/h3,5-6,9,12-13,15,20,22,24,26,36H,4,7-8,10-11,14,16-17H2,1-2H3,(H,35,42)/t20-,22+,24+,26-/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-[(1R,2S)-2-methoxycyclopentyl]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-[(1R,2S)-2-methoxycyclopentyl]pyrrole-3-carboxamide has a molecular weight of 617.65 g/mol, XLogP of 5.18, 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-[(1R,2S)-2-methoxycyclopentyl]pyrrole-3-carboxamide is sourced from PubChem (CID 157047363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).