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

C31H37F3N6O3 — CID 130357822

About 2-[5-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-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]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-4-methoxy-2-pyridinyl]-2-methylpropanenitrile (PubChem CID 130357822) has the molecular formula C31H37F3N6O3 and a molecular weight of 598.67 g/mol. Its IUPAC name is 2-[5-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-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]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-4-methoxy-2-pyridinyl]-2-methylpropanenitrile
• PubChem CID: 130357822
• Molecular Formula: C31H37F3N6O3
• Molecular Weight: 598.67 g/mol
• Exact Mass: 598.29
• IUPAC Name: 2-[5-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-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)cccc2n1CC(F)(F)F
• InChI: InChI=1S/C31H37F3N6O3/c1-30(2,19-35)29-15-28(43-3)26(16-37-29)36-11-5-6-22-14-24-25(7-4-8-27(24)40(22)20-31(32,33)34)38-21-9-12-39(13-10-21)17-23(42)18-41/h4,7-8,14-16,21,23,36,38,41-42H,9-13,17-18,20H2,1-3H3
• InChIKey: WBCNFSJUYXKUFH-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 118.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.67
LogP ≤ 5	4.10
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]-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]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-4-methoxy-2-pyridinyl]-2-methylpropanenitrile (CID 130357822) is 2-[5-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-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]-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]-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)cccc2n1CC(F)(F)F.

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

The InChIKey is WBCNFSJUYXKUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F3N6O3/c1-30(2,19-35)29-15-28(43-3)26(16-37-29)36-11-5-6-22-14-24-25(7-4-8-27(24)40(22)20-31(32,33)34)38-21-9-12-39(13-10-21)17-23(42)18-41/h4,7-8,14-16,21,23,36,38,41-42H,9-13,17-18,20H2,1-3H3.

What are the key properties of 2-[5-[3-[4-[[1-(2,3-dihydroxypropyl)piperidin-4-yl]amino]-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]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-4-methoxy-2-pyridinyl]-2-methylpropanenitrile has a molecular weight of 598.67 g/mol, XLogP of 4.10, 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]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-4-methoxy-2-pyridinyl]-2-methylpropanenitrile is sourced from PubChem (CID 130357822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).