5-chloro-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]thiophene-3-carboxamide

C24H23ClF4N6O2S — CID 157047830

About 5-chloro-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]thiophene-3-carboxamide

5-chloro-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]thiophene-3-carboxamide (PubChem CID 157047830) has the molecular formula C24H23ClF4N6O2S and a molecular weight of 571.00 g/mol. Its IUPAC name is 5-chloro-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]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-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]thiophene-3-carboxamide
• PubChem CID: 157047830
• Molecular Formula: C24H23ClF4N6O2S
• Molecular Weight: 571.00 g/mol
• Exact Mass: 570.12
• IUPAC Name: 5-chloro-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]thiophene-3-carboxamide
• SMILES: CN1CC[C@@H](Nc2cccc3c2cc(-c2noc(CNC(=O)c4csc(Cl)c4)n2)n3CC(F)(F)F)[C@@H](F)C1
• InChI: InChI=1S/C24H23ClF4N6O2S/c1-34-6-5-17(15(26)10-34)31-16-3-2-4-18-14(16)8-19(35(18)12-24(27,28)29)22-32-21(37-33-22)9-30-23(36)13-7-20(25)38-11-13/h2-4,7-8,11,15,17,31H,5-6,9-10,12H2,1H3,(H,30,36)/t15-,17+/m0/s1
• InChIKey: AFCVWSLGAKDZGH-DOTOQJQBSA-N
• XLogP: 5.35
• TPSA: 88.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.00
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-chloro-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]thiophene-3-carboxamide?

The IUPAC name of 5-chloro-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]thiophene-3-carboxamide (CID 157047830) is 5-chloro-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]thiophene-3-carboxamide.

What is the SMILES notation for 5-chloro-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]thiophene-3-carboxamide?

The canonical SMILES for 5-chloro-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]thiophene-3-carboxamide is CN1CC[C@@H](Nc2cccc3c2cc(-c2noc(CNC(=O)c4csc(Cl)c4)n2)n3CC(F)(F)F)[C@@H](F)C1.

What is the InChIKey of 5-chloro-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]thiophene-3-carboxamide?

The InChIKey is AFCVWSLGAKDZGH-DOTOQJQBSA-N. The full InChI is InChI=1S/C24H23ClF4N6O2S/c1-34-6-5-17(15(26)10-34)31-16-3-2-4-18-14(16)8-19(35(18)12-24(27,28)29)22-32-21(37-33-22)9-30-23(36)13-7-20(25)38-11-13/h2-4,7-8,11,15,17,31H,5-6,9-10,12H2,1H3,(H,30,36)/t15-,17+/m0/s1.

What are the key properties of 5-chloro-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]thiophene-3-carboxamide?

5-chloro-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]thiophene-3-carboxamide has a molecular weight of 571.00 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-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]thiophene-3-carboxamide is sourced from PubChem (CID 157047830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).