1-(3,3-difluorocyclopentyl)-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]pyrazole-4-carboxamide

C28H30F6N8O2 — CID 157047668

About 1-(3,3-difluorocyclopentyl)-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]pyrazole-4-carboxamide

1-(3,3-difluorocyclopentyl)-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]pyrazole-4-carboxamide (PubChem CID 157047668) has the molecular formula C28H30F6N8O2 and a molecular weight of 624.59 g/mol. Its IUPAC name is 1-(3,3-difluorocyclopentyl)-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]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(3,3-difluorocyclopentyl)-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]pyrazole-4-carboxamide
• PubChem CID: 157047668
• Molecular Formula: C28H30F6N8O2
• Molecular Weight: 624.59 g/mol
• Exact Mass: 624.24
• IUPAC Name: 1-(3,3-difluorocyclopentyl)-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]pyrazole-4-carboxamide
• SMILES: CN1CC[C@@H](Nc2cccc3c2cc(-c2noc(CNC(=O)c4cnn(C5CCC(F)(F)C5)c4)n2)n3CC(F)(F)F)[C@@H](F)C1
• InChI: InChI=1S/C28H30F6N8O2/c1-40-8-6-21(19(29)14-40)37-20-3-2-4-22-18(20)9-23(41(22)15-28(32,33)34)25-38-24(44-39-25)12-35-26(43)16-11-36-42(13-16)17-5-7-27(30,31)10-17/h2-4,9,11,13,17,19,21,37H,5-8,10,12,14-15H2,1H3,(H,35,43)/t17?,19-,21+/m0/s1
• InChIKey: NPCWYTNJQTULFG-QJUSXVFHSA-N
• XLogP: 5.19
• TPSA: 106.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.59
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-difluorocyclopentyl)-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]pyrazole-4-carboxamide?

The IUPAC name of 1-(3,3-difluorocyclopentyl)-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]pyrazole-4-carboxamide (CID 157047668) is 1-(3,3-difluorocyclopentyl)-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]pyrazole-4-carboxamide.

What is the SMILES notation for 1-(3,3-difluorocyclopentyl)-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]pyrazole-4-carboxamide?

The canonical SMILES for 1-(3,3-difluorocyclopentyl)-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]pyrazole-4-carboxamide is CN1CC[C@@H](Nc2cccc3c2cc(-c2noc(CNC(=O)c4cnn(C5CCC(F)(F)C5)c4)n2)n3CC(F)(F)F)[C@@H](F)C1.

What is the InChIKey of 1-(3,3-difluorocyclopentyl)-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]pyrazole-4-carboxamide?

The InChIKey is NPCWYTNJQTULFG-QJUSXVFHSA-N. The full InChI is InChI=1S/C28H30F6N8O2/c1-40-8-6-21(19(29)14-40)37-20-3-2-4-22-18(20)9-23(41(22)15-28(32,33)34)25-38-24(44-39-25)12-35-26(43)16-11-36-42(13-16)17-5-7-27(30,31)10-17/h2-4,9,11,13,17,19,21,37H,5-8,10,12,14-15H2,1H3,(H,35,43)/t17?,19-,21+/m0/s1.

What are the key properties of 1-(3,3-difluorocyclopentyl)-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]pyrazole-4-carboxamide?

1-(3,3-difluorocyclopentyl)-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]pyrazole-4-carboxamide has a molecular weight of 624.59 g/mol, XLogP of 5.19, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,3-difluorocyclopentyl)-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]pyrazole-4-carboxamide is sourced from PubChem (CID 157047668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).