2-methyl-2-[5-[3-[5-[(oxan-4-ylamino)methyl]-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-c]pyridin-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile

C27H29F3N6O — CID 130337816

About 2-methyl-2-[5-[3-[5-[(oxan-4-ylamino)methyl]-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-c]pyridin-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile

2-methyl-2-[5-[3-[5-[(oxan-4-ylamino)methyl]-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-c]pyridin-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile (PubChem CID 130337816) has the molecular formula C27H29F3N6O and a molecular weight of 510.56 g/mol. Its IUPAC name is 2-methyl-2-[5-[3-[5-[(oxan-4-ylamino)methyl]-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-c]pyridin-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile.

Molecular Properties

• Compound Name: 2-methyl-2-[5-[3-[5-[(oxan-4-ylamino)methyl]-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-c]pyridin-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile
• PubChem CID: 130337816
• Molecular Formula: C27H29F3N6O
• Molecular Weight: 510.56 g/mol
• Exact Mass: 510.24
• IUPAC Name: 2-methyl-2-[5-[3-[5-[(oxan-4-ylamino)methyl]-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-c]pyridin-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile
• SMILES: CC(C)(C#N)c1ccc(NCC#Cc2cc3cc(CNC4CCOCC4)ncc3n2CC(F)(F)F)cn1
• InChI: InChI=1S/C27H29F3N6O/c1-26(2,17-31)25-6-5-21(14-35-25)32-9-3-4-23-13-19-12-22(15-33-20-7-10-37-11-8-20)34-16-24(19)36(23)18-27(28,29)30/h5-6,12-14,16,20,32-33H,7-11,15,18H2,1-2H3
• InChIKey: KRNFRKXABHFKMR-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 87.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.56
LogP ≤ 5	4.53
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-[5-[(oxan-4-ylamino)methyl]-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-c]pyridin-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile?

The IUPAC name of 2-methyl-2-[5-[3-[5-[(oxan-4-ylamino)methyl]-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-c]pyridin-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile (CID 130337816) is 2-methyl-2-[5-[3-[5-[(oxan-4-ylamino)methyl]-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-c]pyridin-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile.

What is the SMILES notation for 2-methyl-2-[5-[3-[5-[(oxan-4-ylamino)methyl]-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-c]pyridin-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile?

The canonical SMILES for 2-methyl-2-[5-[3-[5-[(oxan-4-ylamino)methyl]-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-c]pyridin-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile is CC(C)(C#N)c1ccc(NCC#Cc2cc3cc(CNC4CCOCC4)ncc3n2CC(F)(F)F)cn1.

What is the InChIKey of 2-methyl-2-[5-[3-[5-[(oxan-4-ylamino)methyl]-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-c]pyridin-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile?

The InChIKey is KRNFRKXABHFKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6O/c1-26(2,17-31)25-6-5-21(14-35-25)32-9-3-4-23-13-19-12-22(15-33-20-7-10-37-11-8-20)34-16-24(19)36(23)18-27(28,29)30/h5-6,12-14,16,20,32-33H,7-11,15,18H2,1-2H3.

What are the key properties of 2-methyl-2-[5-[3-[5-[(oxan-4-ylamino)methyl]-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-c]pyridin-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile?

2-methyl-2-[5-[3-[5-[(oxan-4-ylamino)methyl]-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-c]pyridin-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile has a molecular weight of 510.56 g/mol, XLogP of 4.53, 7 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-[5-[(oxan-4-ylamino)methyl]-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-c]pyridin-2-yl]prop-2-ynylamino]-2-pyridinyl]propanenitrile is sourced from PubChem (CID 130337816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).