4-[3-[4-[[(3S,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl-methylamino]-3-methoxybenzoic acid

C29H32F4N4O4 — CID 175294878

About 4-[3-[4-[[(3S,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl-methylamino]-3-methoxybenzoic acid

4-[3-[4-[[(3S,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl-methylamino]-3-methoxybenzoic acid (PubChem CID 175294878) has the molecular formula C29H32F4N4O4 and a molecular weight of 576.59 g/mol. Its IUPAC name is 4-[3-[4-[[(3S,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl-methylamino]-3-methoxybenzoic acid.

Molecular Properties

• Compound Name: 4-[3-[4-[[(3S,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl-methylamino]-3-methoxybenzoic acid
• PubChem CID: 175294878
• Molecular Formula: C29H32F4N4O4
• Molecular Weight: 576.59 g/mol
• Exact Mass: 576.24
• IUPAC Name: 4-[3-[4-[[(3S,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl-methylamino]-3-methoxybenzoic acid
• SMILES: COc1cc(C(=O)O)ccc1N(C)CC#Cc1cc2c(N[C@@H]3CCN(CCO)C[C@@H]3F)cccc2n1CC(F)(F)F
• InChI: InChI=1S/C29H32F4N4O4/c1-35(26-9-8-19(28(39)40)15-27(26)41-2)11-4-5-20-16-21-23(6-3-7-25(21)37(20)18-29(31,32)33)34-24-10-12-36(13-14-38)17-22(24)30/h3,6-9,15-16,22,24,34,38H,10-14,17-18H2,1-2H3,(H,39,40)/t22-,24+/m0/s1
• InChIKey: KHNWJOHFWWIRMI-LADGPHEKSA-N
• XLogP: 4.21
• TPSA: 90.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.59
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[[(3S,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl-methylamino]-3-methoxybenzoic acid?

The IUPAC name of 4-[3-[4-[[(3S,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl-methylamino]-3-methoxybenzoic acid (CID 175294878) is 4-[3-[4-[[(3S,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl-methylamino]-3-methoxybenzoic acid.

What is the SMILES notation for 4-[3-[4-[[(3S,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl-methylamino]-3-methoxybenzoic acid?

The canonical SMILES for 4-[3-[4-[[(3S,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl-methylamino]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1N(C)CC#Cc1cc2c(N[C@@H]3CCN(CCO)C[C@@H]3F)cccc2n1CC(F)(F)F.

What is the InChIKey of 4-[3-[4-[[(3S,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl-methylamino]-3-methoxybenzoic acid?

The InChIKey is KHNWJOHFWWIRMI-LADGPHEKSA-N. The full InChI is InChI=1S/C29H32F4N4O4/c1-35(26-9-8-19(28(39)40)15-27(26)41-2)11-4-5-20-16-21-23(6-3-7-25(21)37(20)18-29(31,32)33)34-24-10-12-36(13-14-38)17-22(24)30/h3,6-9,15-16,22,24,34,38H,10-14,17-18H2,1-2H3,(H,39,40)/t22-,24+/m0/s1.

What are the key properties of 4-[3-[4-[[(3S,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl-methylamino]-3-methoxybenzoic acid?

4-[3-[4-[[(3S,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl-methylamino]-3-methoxybenzoic acid has a molecular weight of 576.59 g/mol, XLogP of 4.21, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[[(3S,4R)-3-fluoro-1-(2-hydroxyethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl-methylamino]-3-methoxybenzoic acid is sourced from PubChem (CID 175294878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).