2-methyl-2-[5-[3-[4-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile

C33H38F3N7O — CID 130337977

About 2-methyl-2-[5-[3-[4-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile

2-methyl-2-[5-[3-[4-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile (PubChem CID 130337977) has the molecular formula C33H38F3N7O and a molecular weight of 605.71 g/mol. Its IUPAC name is 2-methyl-2-[5-[3-[4-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile.

Molecular Properties

• Compound Name: 2-methyl-2-[5-[3-[4-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile
• PubChem CID: 130337977
• Molecular Formula: C33H38F3N7O
• Molecular Weight: 605.71 g/mol
• Exact Mass: 605.31
• IUPAC Name: 2-methyl-2-[5-[3-[4-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile
• SMILES: CC(C)(C#N)c1ccc(NCC#Cc2cc3c(NC4CCN(CC(=O)N5CCCC5)CC4)cccc3n2CC(F)(F)F)cn1
• InChI: InChI=1S/C33H38F3N7O/c1-32(2,22-37)30-11-10-25(20-39-30)38-14-6-7-26-19-27-28(8-5-9-29(27)43(26)23-33(34,35)36)40-24-12-17-41(18-13-24)21-31(44)42-15-3-4-16-42/h5,8-11,19-20,24,38,40H,3-4,12-18,21,23H2,1-2H3
• InChIKey: JUBDCYSVAMHGHV-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 89.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.71
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[5-[3-[4-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile?

The IUPAC name of 2-methyl-2-[5-[3-[4-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile (CID 130337977) is 2-methyl-2-[5-[3-[4-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile.

What is the SMILES notation for 2-methyl-2-[5-[3-[4-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile?

The canonical SMILES for 2-methyl-2-[5-[3-[4-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile is CC(C)(C#N)c1ccc(NCC#Cc2cc3c(NC4CCN(CC(=O)N5CCCC5)CC4)cccc3n2CC(F)(F)F)cn1.

What is the InChIKey of 2-methyl-2-[5-[3-[4-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile?

The InChIKey is JUBDCYSVAMHGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F3N7O/c1-32(2,22-37)30-11-10-25(20-39-30)38-14-6-7-26-19-27-28(8-5-9-29(27)43(26)23-33(34,35)36)40-24-12-17-41(18-13-24)21-31(44)42-15-3-4-16-42/h5,8-11,19-20,24,38,40H,3-4,12-18,21,23H2,1-2H3.

What are the key properties of 2-methyl-2-[5-[3-[4-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile?

2-methyl-2-[5-[3-[4-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile has a molecular weight of 605.71 g/mol, XLogP of 5.36, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[5-[3-[4-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile is sourced from PubChem (CID 130337977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).