N-[[3-[4-[[(3S)-3-fluoro-1-methylpiperidin-4-ylidene]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1,5-dimethylpyrrole-3-carboxamide

C26H27F4N7O2 — CID 167291316

About N-[[3-[4-[[(3S)-3-fluoro-1-methylpiperidin-4-ylidene]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1,5-dimethylpyrrole-3-carboxamide

N-[[3-[4-[[(3S)-3-fluoro-1-methylpiperidin-4-ylidene]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1,5-dimethylpyrrole-3-carboxamide (PubChem CID 167291316) has the molecular formula C26H27F4N7O2 and a molecular weight of 545.54 g/mol. Its IUPAC name is N-[[3-[4-[[(3S)-3-fluoro-1-methylpiperidin-4-ylidene]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1,5-dimethylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[[3-[4-[[(3S)-3-fluoro-1-methylpiperidin-4-ylidene]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1,5-dimethylpyrrole-3-carboxamide
• PubChem CID: 167291316
• Molecular Formula: C26H27F4N7O2
• Molecular Weight: 545.54 g/mol
• Exact Mass: 545.22
• IUPAC Name: N-[[3-[4-[[(3S)-3-fluoro-1-methylpiperidin-4-ylidene]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1,5-dimethylpyrrole-3-carboxamide
• SMILES: Cc1cc(C(=O)NCc2nc(-c3cc4c(/N=C5/CCN(C)C[C@@H]5F)cccc4n3CC(F)(F)F)no2)cn1C
• InChI: InChI=1S/C26H27F4N7O2/c1-15-9-16(12-36(15)3)25(38)31-11-23-33-24(34-39-23)22-10-17-19(32-20-7-8-35(2)13-18(20)27)5-4-6-21(17)37(22)14-26(28,29)30/h4-6,9-10,12,18H,7-8,11,13-14H2,1-3H3,(H,31,38)/b32-20-/t18-/m0/s1
• InChIKey: HOHZEOKWBGGUQR-GUZDFVJPSA-N
• XLogP: 4.58
• TPSA: 93.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.54
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[[3-[4-[[(3S)-3-fluoro-1-methylpiperidin-4-ylidene]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1,5-dimethylpyrrole-3-carboxamide (CID 167291316) is N-[[3-[4-[[(3S)-3-fluoro-1-methylpiperidin-4-ylidene]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1,5-dimethylpyrrole-3-carboxamide.

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

The canonical SMILES for N-[[3-[4-[[(3S)-3-fluoro-1-methylpiperidin-4-ylidene]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1,5-dimethylpyrrole-3-carboxamide is Cc1cc(C(=O)NCc2nc(-c3cc4c(/N=C5/CCN(C)C[C@@H]5F)cccc4n3CC(F)(F)F)no2)cn1C.

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

The InChIKey is HOHZEOKWBGGUQR-GUZDFVJPSA-N. The full InChI is InChI=1S/C26H27F4N7O2/c1-15-9-16(12-36(15)3)25(38)31-11-23-33-24(34-39-23)22-10-17-19(32-20-7-8-35(2)13-18(20)27)5-4-6-21(17)37(22)14-26(28,29)30/h4-6,9-10,12,18H,7-8,11,13-14H2,1-3H3,(H,31,38)/b32-20-/t18-/m0/s1.

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

N-[[3-[4-[[(3S)-3-fluoro-1-methylpiperidin-4-ylidene]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1,5-dimethylpyrrole-3-carboxamide has a molecular weight of 545.54 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[4-[[(3S)-3-fluoro-1-methylpiperidin-4-ylidene]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1,5-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 167291316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).