2-[4-[3-[6-fluoro-4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-2-methylpropanenitrile

C29H30F4N4O2 — CID 130357930

About 2-[4-[3-[6-fluoro-4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-2-methylpropanenitrile

2-[4-[3-[6-fluoro-4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-2-methylpropanenitrile (PubChem CID 130357930) has the molecular formula C29H30F4N4O2 and a molecular weight of 542.58 g/mol. Its IUPAC name is 2-[4-[3-[6-fluoro-4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-2-methylpropanenitrile.

Molecular Properties

• Compound Name: 2-[4-[3-[6-fluoro-4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-2-methylpropanenitrile
• PubChem CID: 130357930
• Molecular Formula: C29H30F4N4O2
• Molecular Weight: 542.58 g/mol
• Exact Mass: 542.23
• IUPAC Name: 2-[4-[3-[6-fluoro-4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-2-methylpropanenitrile
• SMILES: COc1cc(C(C)(C)C#N)ccc1NCC#Cc1cc2c(NC3CCOCC3)cc(F)cc2n1CC(F)(F)F
• InChI: InChI=1S/C29H30F4N4O2/c1-28(2,17-34)19-6-7-24(27(13-19)38-3)35-10-4-5-22-16-23-25(36-21-8-11-39-12-9-21)14-20(30)15-26(23)37(22)18-29(31,32)33/h6-7,13-16,21,35-36H,8-12,18H2,1-3H3
• InChIKey: PEGUOLIBVFWEBR-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 71.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.58
LogP ≤ 5	6.21
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-[4-[3-[6-fluoro-4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-2-methylpropanenitrile?

The IUPAC name of 2-[4-[3-[6-fluoro-4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-2-methylpropanenitrile (CID 130357930) is 2-[4-[3-[6-fluoro-4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-2-methylpropanenitrile.

What is the SMILES notation for 2-[4-[3-[6-fluoro-4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-2-methylpropanenitrile?

The canonical SMILES for 2-[4-[3-[6-fluoro-4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-2-methylpropanenitrile is COc1cc(C(C)(C)C#N)ccc1NCC#Cc1cc2c(NC3CCOCC3)cc(F)cc2n1CC(F)(F)F.

What is the InChIKey of 2-[4-[3-[6-fluoro-4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-2-methylpropanenitrile?

The InChIKey is PEGUOLIBVFWEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F4N4O2/c1-28(2,17-34)19-6-7-24(27(13-19)38-3)35-10-4-5-22-16-23-25(36-21-8-11-39-12-9-21)14-20(30)15-26(23)37(22)18-29(31,32)33/h6-7,13-16,21,35-36H,8-12,18H2,1-3H3.

What are the key properties of 2-[4-[3-[6-fluoro-4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-2-methylpropanenitrile?

2-[4-[3-[6-fluoro-4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-2-methylpropanenitrile has a molecular weight of 542.58 g/mol, XLogP of 6.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[6-fluoro-4-(oxan-4-ylamino)-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxyphenyl]-2-methylpropanenitrile is sourced from PubChem (CID 130357930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).