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

C31H37F4N7O3 — CID 157047656

About 1-[(1S,2S)-2-ethoxycyclopentyl]-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]pyrrole-3-carboxamide

1-[(1S,2S)-2-ethoxycyclopentyl]-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]pyrrole-3-carboxamide (PubChem CID 157047656) has the molecular formula C31H37F4N7O3 and a molecular weight of 631.68 g/mol. Its IUPAC name is 1-[(1S,2S)-2-ethoxycyclopentyl]-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]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(1S,2S)-2-ethoxycyclopentyl]-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]pyrrole-3-carboxamide
• PubChem CID: 157047656
• Molecular Formula: C31H37F4N7O3
• Molecular Weight: 631.68 g/mol
• Exact Mass: 631.29
• IUPAC Name: 1-[(1S,2S)-2-ethoxycyclopentyl]-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]pyrrole-3-carboxamide
• SMILES: CCO[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/C31H37F4N7O3/c1-3-44-27-9-5-8-25(27)41-13-10-19(16-41)30(43)36-15-28-38-29(39-45-28)26-14-20-22(37-23-11-12-40(2)17-21(23)32)6-4-7-24(20)42(26)18-31(33,34)35/h4,6-7,10,13-14,16,21,23,25,27,37H,3,5,8-9,11-12,15,17-18H2,1-2H3,(H,36,43)/t21-,23+,25-,27-/m0/s1
• InChIKey: VKKYIYSEYXIWAU-HFFYFMGZSA-N
• XLogP: 5.57
• TPSA: 102.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• 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 1-[(1S,2S)-2-ethoxycyclopentyl]-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]pyrrole-3-carboxamide?

The IUPAC name of 1-[(1S,2S)-2-ethoxycyclopentyl]-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]pyrrole-3-carboxamide (CID 157047656) is 1-[(1S,2S)-2-ethoxycyclopentyl]-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]pyrrole-3-carboxamide.

What is the SMILES notation for 1-[(1S,2S)-2-ethoxycyclopentyl]-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]pyrrole-3-carboxamide?

The canonical SMILES for 1-[(1S,2S)-2-ethoxycyclopentyl]-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]pyrrole-3-carboxamide is CCO[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 1-[(1S,2S)-2-ethoxycyclopentyl]-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]pyrrole-3-carboxamide?

The InChIKey is VKKYIYSEYXIWAU-HFFYFMGZSA-N. The full InChI is InChI=1S/C31H37F4N7O3/c1-3-44-27-9-5-8-25(27)41-13-10-19(16-41)30(43)36-15-28-38-29(39-45-28)26-14-20-22(37-23-11-12-40(2)17-21(23)32)6-4-7-24(20)42(26)18-31(33,34)35/h4,6-7,10,13-14,16,21,23,25,27,37H,3,5,8-9,11-12,15,17-18H2,1-2H3,(H,36,43)/t21-,23+,25-,27-/m0/s1.

What are the key properties of 1-[(1S,2S)-2-ethoxycyclopentyl]-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]pyrrole-3-carboxamide?

1-[(1S,2S)-2-ethoxycyclopentyl]-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]pyrrole-3-carboxamide has a molecular weight of 631.68 g/mol, XLogP of 5.57, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,2S)-2-ethoxycyclopentyl]-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]pyrrole-3-carboxamide is sourced from PubChem (CID 157047656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).