2-[5-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-6-fluoro-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-4-methoxy-2-pyridinyl]-2-methylpropanenitrile

C31H36F4N6O3 — CID 130357928

About 2-[5-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-6-fluoro-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-4-methoxy-2-pyridinyl]-2-methylpropanenitrile

2-[5-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-6-fluoro-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-4-methoxy-2-pyridinyl]-2-methylpropanenitrile (PubChem CID 130357928) has the molecular formula C31H36F4N6O3 and a molecular weight of 616.66 g/mol. Its IUPAC name is 2-[5-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-6-fluoro-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-4-methoxy-2-pyridinyl]-2-methylpropanenitrile.

Molecular Properties

• Compound Name: 2-[5-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-6-fluoro-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-4-methoxy-2-pyridinyl]-2-methylpropanenitrile
• PubChem CID: 130357928
• Molecular Formula: C31H36F4N6O3
• Molecular Weight: 616.66 g/mol
• Exact Mass: 616.28
• IUPAC Name: 2-[5-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-6-fluoro-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-4-methoxy-2-pyridinyl]-2-methylpropanenitrile
• SMILES: COc1cc(C(C)(C)C#N)ncc1NCC#Cc1cc2c(NC3CCN(CC(O)CO)CC3)cc(F)cc2n1CC(F)(F)F
• InChI: InChI=1S/C31H36F4N6O3/c1-30(2,18-36)29-14-28(44-3)26(15-38-29)37-8-4-5-22-13-24-25(11-20(32)12-27(24)41(22)19-31(33,34)35)39-21-6-9-40(10-7-21)16-23(43)17-42/h11-15,21,23,37,39,42-43H,6-10,16-17,19H2,1-3H3
• InChIKey: VIGOSXIEZMLLKJ-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 118.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.66
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-6-fluoro-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-4-methoxy-2-pyridinyl]-2-methylpropanenitrile?

The IUPAC name of 2-[5-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-6-fluoro-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-4-methoxy-2-pyridinyl]-2-methylpropanenitrile (CID 130357928) is 2-[5-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-6-fluoro-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-4-methoxy-2-pyridinyl]-2-methylpropanenitrile.

What is the SMILES notation for 2-[5-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-6-fluoro-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-4-methoxy-2-pyridinyl]-2-methylpropanenitrile?

The canonical SMILES for 2-[5-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-6-fluoro-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-4-methoxy-2-pyridinyl]-2-methylpropanenitrile is COc1cc(C(C)(C)C#N)ncc1NCC#Cc1cc2c(NC3CCN(CC(O)CO)CC3)cc(F)cc2n1CC(F)(F)F.

What is the InChIKey of 2-[5-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-6-fluoro-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-4-methoxy-2-pyridinyl]-2-methylpropanenitrile?

The InChIKey is VIGOSXIEZMLLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F4N6O3/c1-30(2,18-36)29-14-28(44-3)26(15-38-29)37-8-4-5-22-13-24-25(11-20(32)12-27(24)41(22)19-31(33,34)35)39-21-6-9-40(10-7-21)16-23(43)17-42/h11-15,21,23,37,39,42-43H,6-10,16-17,19H2,1-3H3.

What are the key properties of 2-[5-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-6-fluoro-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-4-methoxy-2-pyridinyl]-2-methylpropanenitrile?

2-[5-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-6-fluoro-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-4-methoxy-2-pyridinyl]-2-methylpropanenitrile has a molecular weight of 616.66 g/mol, XLogP of 4.24, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-6-fluoro-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-4-methoxy-2-pyridinyl]-2-methylpropanenitrile is sourced from PubChem (CID 130357928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).