4-[[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-N'-[2-(2-methoxy-4-methylsulfonylanilino)acetyl]-1-(2,2,2-trifluoroethyl)indole-2-carbohydrazide

C27H32F4N6O5S — CID 157047819

About 4-[[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-N'-[2-(2-methoxy-4-methylsulfonylanilino)acetyl]-1-(2,2,2-trifluoroethyl)indole-2-carbohydrazide

4-[[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-N'-[2-(2-methoxy-4-methylsulfonylanilino)acetyl]-1-(2,2,2-trifluoroethyl)indole-2-carbohydrazide (PubChem CID 157047819) has the molecular formula C27H32F4N6O5S and a molecular weight of 628.65 g/mol. Its IUPAC name is 4-[[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-N'-[2-(2-methoxy-4-methylsulfonylanilino)acetyl]-1-(2,2,2-trifluoroethyl)indole-2-carbohydrazide.

Molecular Properties

• Compound Name: 4-[[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-N'-[2-(2-methoxy-4-methylsulfonylanilino)acetyl]-1-(2,2,2-trifluoroethyl)indole-2-carbohydrazide
• PubChem CID: 157047819
• Molecular Formula: C27H32F4N6O5S
• Molecular Weight: 628.65 g/mol
• Exact Mass: 628.21
• IUPAC Name: 4-[[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-N'-[2-(2-methoxy-4-methylsulfonylanilino)acetyl]-1-(2,2,2-trifluoroethyl)indole-2-carbohydrazide
• SMILES: COc1cc(S(C)(=O)=O)ccc1NCC(=O)NNC(=O)c1cc2c(N[C@H]3CCN(C)C[C@@H]3F)cccc2n1CC(F)(F)F
• InChI: InChI=1S/C27H32F4N6O5S/c1-36-10-9-20(18(28)14-36)33-19-5-4-6-22-17(19)12-23(37(22)15-27(29,30)31)26(39)35-34-25(38)13-32-21-8-7-16(43(3,40)41)11-24(21)42-2/h4-8,11-12,18,20,32-33H,9-10,13-15H2,1-3H3,(H,34,38)(H,35,39)/t18-,20-/m0/s1
• InChIKey: OTRXTHJNVWTYDF-ICSRJNTNSA-N
• XLogP: 2.94
• TPSA: 133.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.65
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-N'-[2-(2-methoxy-4-methylsulfonylanilino)acetyl]-1-(2,2,2-trifluoroethyl)indole-2-carbohydrazide?

The IUPAC name of 4-[[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-N'-[2-(2-methoxy-4-methylsulfonylanilino)acetyl]-1-(2,2,2-trifluoroethyl)indole-2-carbohydrazide (CID 157047819) is 4-[[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-N'-[2-(2-methoxy-4-methylsulfonylanilino)acetyl]-1-(2,2,2-trifluoroethyl)indole-2-carbohydrazide.

What is the SMILES notation for 4-[[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-N'-[2-(2-methoxy-4-methylsulfonylanilino)acetyl]-1-(2,2,2-trifluoroethyl)indole-2-carbohydrazide?

The canonical SMILES for 4-[[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-N'-[2-(2-methoxy-4-methylsulfonylanilino)acetyl]-1-(2,2,2-trifluoroethyl)indole-2-carbohydrazide is COc1cc(S(C)(=O)=O)ccc1NCC(=O)NNC(=O)c1cc2c(N[C@H]3CCN(C)C[C@@H]3F)cccc2n1CC(F)(F)F.

What is the InChIKey of 4-[[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-N'-[2-(2-methoxy-4-methylsulfonylanilino)acetyl]-1-(2,2,2-trifluoroethyl)indole-2-carbohydrazide?

The InChIKey is OTRXTHJNVWTYDF-ICSRJNTNSA-N. The full InChI is InChI=1S/C27H32F4N6O5S/c1-36-10-9-20(18(28)14-36)33-19-5-4-6-22-17(19)12-23(37(22)15-27(29,30)31)26(39)35-34-25(38)13-32-21-8-7-16(43(3,40)41)11-24(21)42-2/h4-8,11-12,18,20,32-33H,9-10,13-15H2,1-3H3,(H,34,38)(H,35,39)/t18-,20-/m0/s1.

What are the key properties of 4-[[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-N'-[2-(2-methoxy-4-methylsulfonylanilino)acetyl]-1-(2,2,2-trifluoroethyl)indole-2-carbohydrazide?

4-[[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-N'-[2-(2-methoxy-4-methylsulfonylanilino)acetyl]-1-(2,2,2-trifluoroethyl)indole-2-carbohydrazide has a molecular weight of 628.65 g/mol, XLogP of 2.94, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-N'-[2-(2-methoxy-4-methylsulfonylanilino)acetyl]-1-(2,2,2-trifluoroethyl)indole-2-carbohydrazide is sourced from PubChem (CID 157047819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).