2-[5-[3-[5-[[4-(dimethylamino)piperidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-c]pyridin-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile

C29H34F3N7 — CID 130338067

About 2-[5-[3-[5-[[4-(dimethylamino)piperidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-c]pyridin-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile

2-[5-[3-[5-[[4-(dimethylamino)piperidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-c]pyridin-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile (PubChem CID 130338067) has the molecular formula C29H34F3N7 and a molecular weight of 537.63 g/mol. Its IUPAC name is 2-[5-[3-[5-[[4-(dimethylamino)piperidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-c]pyridin-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile.

Molecular Properties

• Compound Name: 2-[5-[3-[5-[[4-(dimethylamino)piperidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-c]pyridin-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile
• PubChem CID: 130338067
• Molecular Formula: C29H34F3N7
• Molecular Weight: 537.63 g/mol
• Exact Mass: 537.28
• IUPAC Name: 2-[5-[3-[5-[[4-(dimethylamino)piperidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-c]pyridin-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile
• SMILES: CN(C)C1CCN(Cc2cc3cc(C#CCNc4ccc(C(C)(C)C#N)nc4)n(CC(F)(F)F)c3cn2)CC1
• InChI: InChI=1S/C29H34F3N7/c1-28(2,19-33)27-8-7-22(16-36-27)34-11-5-6-25-15-21-14-23(18-38-12-9-24(10-13-38)37(3)4)35-17-26(21)39(25)20-29(30,31)32/h7-8,14-17,24,34H,9-13,18,20H2,1-4H3
• InChIKey: OHZRRRYQUNXCKK-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 73.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.63
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
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-[5-[3-[5-[[4-(dimethylamino)piperidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-c]pyridin-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile?

The IUPAC name of 2-[5-[3-[5-[[4-(dimethylamino)piperidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-c]pyridin-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile (CID 130338067) is 2-[5-[3-[5-[[4-(dimethylamino)piperidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-c]pyridin-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile.

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

The canonical SMILES for 2-[5-[3-[5-[[4-(dimethylamino)piperidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-c]pyridin-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile is CN(C)C1CCN(Cc2cc3cc(C#CCNc4ccc(C(C)(C)C#N)nc4)n(CC(F)(F)F)c3cn2)CC1.

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

The InChIKey is OHZRRRYQUNXCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N7/c1-28(2,19-33)27-8-7-22(16-36-27)34-11-5-6-25-15-21-14-23(18-38-12-9-24(10-13-38)37(3)4)35-17-26(21)39(25)20-29(30,31)32/h7-8,14-17,24,34H,9-13,18,20H2,1-4H3.

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

2-[5-[3-[5-[[4-(dimethylamino)piperidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-c]pyridin-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile has a molecular weight of 537.63 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3-[5-[[4-(dimethylamino)piperidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-c]pyridin-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile is sourced from PubChem (CID 130338067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).