2-[3-(2-methoxy-4-pyridin-4-ylanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine

C31H32F3N5O — CID 165372924

About 2-[3-(2-methoxy-4-pyridin-4-ylanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine

2-[3-(2-methoxy-4-pyridin-4-ylanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine (PubChem CID 165372924) has the molecular formula C31H32F3N5O and a molecular weight of 547.63 g/mol. Its IUPAC name is 2-[3-(2-methoxy-4-pyridin-4-ylanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine.

Molecular Properties

• Compound Name: 2-[3-(2-methoxy-4-pyridin-4-ylanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
• PubChem CID: 165372924
• Molecular Formula: C31H32F3N5O
• Molecular Weight: 547.63 g/mol
• Exact Mass: 547.26
• IUPAC Name: 2-[3-(2-methoxy-4-pyridin-4-ylanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
• SMILES: COc1cc(-c2ccncc2)ccc1NCC#Cc1cc2c(NC3CCN(C)CC3)cccc2n1CC(F)(F)F
• InChI: InChI=1S/C31H32F3N5O/c1-38-17-12-24(13-18-38)37-27-6-3-7-29-26(27)20-25(39(29)21-31(32,33)34)5-4-14-36-28-9-8-23(19-30(28)40-2)22-10-15-35-16-11-22/h3,6-11,15-16,19-20,24,36-37H,12-14,17-18,21H2,1-2H3
• InChIKey: VVISHCCTAWGVOF-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 54.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.63
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methoxy-4-pyridin-4-ylanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?

The IUPAC name of 2-[3-(2-methoxy-4-pyridin-4-ylanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine (CID 165372924) is 2-[3-(2-methoxy-4-pyridin-4-ylanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine.

What is the SMILES notation for 2-[3-(2-methoxy-4-pyridin-4-ylanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?

The canonical SMILES for 2-[3-(2-methoxy-4-pyridin-4-ylanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine is COc1cc(-c2ccncc2)ccc1NCC#Cc1cc2c(NC3CCN(C)CC3)cccc2n1CC(F)(F)F.

What is the InChIKey of 2-[3-(2-methoxy-4-pyridin-4-ylanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?

The InChIKey is VVISHCCTAWGVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N5O/c1-38-17-12-24(13-18-38)37-27-6-3-7-29-26(27)20-25(39(29)21-31(32,33)34)5-4-14-36-28-9-8-23(19-30(28)40-2)22-10-15-35-16-11-22/h3,6-11,15-16,19-20,24,36-37H,12-14,17-18,21H2,1-2H3.

What are the key properties of 2-[3-(2-methoxy-4-pyridin-4-ylanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine?

2-[3-(2-methoxy-4-pyridin-4-ylanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine has a molecular weight of 547.63 g/mol, XLogP of 6.24, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2-methoxy-4-pyridin-4-ylanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine is sourced from PubChem (CID 165372924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).