5-amino-2-[4-[3-[4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-5-oxopentanoic acid;formamide

C32H38F4N6O5 — CID 156712403

About 5-amino-2-[4-[3-[4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-5-oxopentanoic acid;formamide

5-amino-2-[4-[3-[4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-5-oxopentanoic acid;formamide (PubChem CID 156712403) has the molecular formula C32H38F4N6O5 and a molecular weight of 662.69 g/mol. Its IUPAC name is 5-amino-2-[4-[3-[4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-5-oxopentanoic acid;formamide.

Molecular Properties

• Compound Name: 5-amino-2-[4-[3-[4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-5-oxopentanoic acid;formamide
• PubChem CID: 156712403
• Molecular Formula: C32H38F4N6O5
• Molecular Weight: 662.69 g/mol
• Exact Mass: 662.28
• IUPAC Name: 5-amino-2-[4-[3-[4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-5-oxopentanoic acid;formamide
• SMILES: COc1cc(C(CCC(N)=O)C(=O)O)ccc1NCC#Cc1cc2c(NC3CCN(C)CC3F)cccc2n1CC(F)(F)F.NC=O
• InChI: InChI=1S/C31H35F4N5O4.CH3NO/c1-39-14-12-25(23(32)17-39)38-24-6-3-7-27-22(24)16-20(40(27)18-31(33,34)35)5-4-13-37-26-10-8-19(15-28(26)44-2)21(30(42)43)9-11-29(36)41;2-1-3/h3,6-8,10,15-16,21,23,25,37-38H,9,11-14,17-18H2,1-2H3,(H2,36,41)(H,42,43);1H,(H2,2,3)
• InChIKey: PFISLFRLHSZBKK-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 164.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.69
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[4-[3-[4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-5-oxopentanoic acid;formamide?

The IUPAC name of 5-amino-2-[4-[3-[4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-5-oxopentanoic acid;formamide (CID 156712403) is 5-amino-2-[4-[3-[4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-5-oxopentanoic acid;formamide.

What is the SMILES notation for 5-amino-2-[4-[3-[4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-5-oxopentanoic acid;formamide?

The canonical SMILES for 5-amino-2-[4-[3-[4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-5-oxopentanoic acid;formamide is COc1cc(C(CCC(N)=O)C(=O)O)ccc1NCC#Cc1cc2c(NC3CCN(C)CC3F)cccc2n1CC(F)(F)F.NC=O.

What is the InChIKey of 5-amino-2-[4-[3-[4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-5-oxopentanoic acid;formamide?

The InChIKey is PFISLFRLHSZBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F4N5O4.CH3NO/c1-39-14-12-25(23(32)17-39)38-24-6-3-7-27-22(24)16-20(40(27)18-31(33,34)35)5-4-13-37-26-10-8-19(15-28(26)44-2)21(30(42)43)9-11-29(36)41;2-1-3/h3,6-8,10,15-16,21,23,25,37-38H,9,11-14,17-18H2,1-2H3,(H2,36,41)(H,42,43);1H,(H2,2,3).

What are the key properties of 5-amino-2-[4-[3-[4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-5-oxopentanoic acid;formamide?

5-amino-2-[4-[3-[4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-5-oxopentanoic acid;formamide has a molecular weight of 662.69 g/mol, XLogP of 3.67, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[4-[3-[4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-5-oxopentanoic acid;formamide is sourced from PubChem (CID 156712403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).