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

C29H30F3N7 — CID 130338022

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

2-[5-[3-[4-[[1-(cyanomethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile (PubChem CID 130338022) has the molecular formula C29H30F3N7 and a molecular weight of 533.60 g/mol. Its IUPAC name is 2-[5-[3-[4-[[1-(cyanomethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile.

Molecular Properties

• Compound Name: 2-[5-[3-[4-[[1-(cyanomethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile
• PubChem CID: 130338022
• Molecular Formula: C29H30F3N7
• Molecular Weight: 533.60 g/mol
• Exact Mass: 533.25
• IUPAC Name: 2-[5-[3-[4-[[1-(cyanomethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile
• SMILES: CC(C)(C#N)c1ccc(NCC#Cc2cc3c(NC4CCN(CC#N)CC4)cccc3n2CC(F)(F)F)cn1
• InChI: InChI=1S/C29H30F3N7/c1-28(2,19-34)27-9-8-22(18-36-27)35-13-4-5-23-17-24-25(37-21-10-14-38(15-11-21)16-12-33)6-3-7-26(24)39(23)20-29(30,31)32/h3,6-9,17-18,21,35,37H,10-11,13-16,20H2,1-2H3
• InChIKey: KNAAQAPGQDVUQP-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 92.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.60
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[5-[3-[4-[[1-(cyanomethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile (CID 130338022) is 2-[5-[3-[4-[[1-(cyanomethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile.

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

The canonical SMILES for 2-[5-[3-[4-[[1-(cyanomethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile is CC(C)(C#N)c1ccc(NCC#Cc2cc3c(NC4CCN(CC#N)CC4)cccc3n2CC(F)(F)F)cn1.

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

The InChIKey is KNAAQAPGQDVUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N7/c1-28(2,19-34)27-9-8-22(18-36-27)35-13-4-5-23-17-24-25(37-21-10-14-38(15-11-21)16-12-33)6-3-7-26(24)39(23)20-29(30,31)32/h3,6-9,17-18,21,35,37H,10-11,13-16,20H2,1-2H3.

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

2-[5-[3-[4-[[1-(cyanomethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile has a molecular weight of 533.60 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3-[4-[[1-(cyanomethyl)piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile is sourced from PubChem (CID 130338022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).