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]indolizine-2-carboxamide

C28H27F4N7O2 — CID 157047476

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]indolizine-2-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]indolizine-2-carboxamide (PubChem CID 157047476) has the molecular formula C28H27F4N7O2 and a molecular weight of 569.56 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]indolizine-2-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]indolizine-2-carboxamide
• PubChem CID: 157047476
• Molecular Formula: C28H27F4N7O2
• Molecular Weight: 569.56 g/mol
• Exact Mass: 569.22
• 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]indolizine-2-carboxamide
• SMILES: CN1CC[C@@H](Nc2cccc3c2cc(-c2noc(CNC(=O)c4cc5ccccn5c4)n2)n3CC(F)(F)F)[C@@H](F)C1
• InChI: InChI=1S/C28H27F4N7O2/c1-37-10-8-22(20(29)15-37)34-21-6-4-7-23-19(21)12-24(39(23)16-28(30,31)32)26-35-25(41-36-26)13-33-27(40)17-11-18-5-2-3-9-38(18)14-17/h2-7,9,11-12,14,20,22,34H,8,10,13,15-16H2,1H3,(H,33,40)/t20-,22+/m0/s1
• InChIKey: VVIYCLGJGZQPJX-RBBKRZOGSA-N
• XLogP: 4.89
• TPSA: 92.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.56
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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]indolizine-2-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]indolizine-2-carboxamide (CID 157047476) 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]indolizine-2-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]indolizine-2-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]indolizine-2-carboxamide is CN1CC[C@@H](Nc2cccc3c2cc(-c2noc(CNC(=O)c4cc5ccccn5c4)n2)n3CC(F)(F)F)[C@@H](F)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]indolizine-2-carboxamide?

The InChIKey is VVIYCLGJGZQPJX-RBBKRZOGSA-N. The full InChI is InChI=1S/C28H27F4N7O2/c1-37-10-8-22(20(29)15-37)34-21-6-4-7-23-19(21)12-24(39(23)16-28(30,31)32)26-35-25(41-36-26)13-33-27(40)17-11-18-5-2-3-9-38(18)14-17/h2-7,9,11-12,14,20,22,34H,8,10,13,15-16H2,1H3,(H,33,40)/t20-,22+/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]indolizine-2-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]indolizine-2-carboxamide has a molecular weight of 569.56 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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]indolizine-2-carboxamide is sourced from PubChem (CID 157047476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).