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

C29H31F4N5O4 — CID 175294946

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

4-[3-[4-[[(3S,4R)-1-(2-amino-2-oxoethyl)-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl-methylamino]-3-methoxybenzoic acid (PubChem CID 175294946) has the molecular formula C29H31F4N5O4 and a molecular weight of 589.59 g/mol. Its IUPAC name is 4-[3-[4-[[(3S,4R)-1-(2-amino-2-oxoethyl)-3-fluoropiperidin-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)-1-(2-amino-2-oxoethyl)-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl-methylamino]-3-methoxybenzoic acid
• PubChem CID: 175294946
• Molecular Formula: C29H31F4N5O4
• Molecular Weight: 589.59 g/mol
• Exact Mass: 589.23
• IUPAC Name: 4-[3-[4-[[(3S,4R)-1-(2-amino-2-oxoethyl)-3-fluoropiperidin-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(CC(N)=O)C[C@@H]3F)cccc2n1CC(F)(F)F
• InChI: InChI=1S/C29H31F4N5O4/c1-36(25-9-8-18(28(40)41)13-26(25)42-2)11-4-5-19-14-20-22(6-3-7-24(20)38(19)17-29(31,32)33)35-23-10-12-37(15-21(23)30)16-27(34)39/h3,6-9,13-14,21,23,35H,10-12,15-17H2,1-2H3,(H2,34,39)(H,40,41)/t21-,23+/m0/s1
• InChIKey: QDFQWUWIUSJBJS-JTHBVZDNSA-N
• XLogP: 3.71
• TPSA: 113.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.59
LogP ≤ 5	3.71
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)-1-(2-amino-2-oxoethyl)-3-fluoropiperidin-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)-1-(2-amino-2-oxoethyl)-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl-methylamino]-3-methoxybenzoic acid (CID 175294946) is 4-[3-[4-[[(3S,4R)-1-(2-amino-2-oxoethyl)-3-fluoropiperidin-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)-1-(2-amino-2-oxoethyl)-3-fluoropiperidin-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)-1-(2-amino-2-oxoethyl)-3-fluoropiperidin-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(CC(N)=O)C[C@@H]3F)cccc2n1CC(F)(F)F.

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

The InChIKey is QDFQWUWIUSJBJS-JTHBVZDNSA-N. The full InChI is InChI=1S/C29H31F4N5O4/c1-36(25-9-8-18(28(40)41)13-26(25)42-2)11-4-5-19-14-20-22(6-3-7-24(20)38(19)17-29(31,32)33)35-23-10-12-37(15-21(23)30)16-27(34)39/h3,6-9,13-14,21,23,35H,10-12,15-17H2,1-2H3,(H2,34,39)(H,40,41)/t21-,23+/m0/s1.

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

4-[3-[4-[[(3S,4R)-1-(2-amino-2-oxoethyl)-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl-methylamino]-3-methoxybenzoic acid has a molecular weight of 589.59 g/mol, XLogP of 3.71, 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)-1-(2-amino-2-oxoethyl)-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl-methylamino]-3-methoxybenzoic acid is sourced from PubChem (CID 175294946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).