N-[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]-4-methylpiperazine-1-carboxamide

C28H30F3N7O — CID 130338433

About N-[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]-4-methylpiperazine-1-carboxamide

N-[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]-4-methylpiperazine-1-carboxamide (PubChem CID 130338433) has the molecular formula C28H30F3N7O and a molecular weight of 537.59 g/mol. Its IUPAC name is N-[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]-4-methylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]-4-methylpiperazine-1-carboxamide
• PubChem CID: 130338433
• Molecular Formula: C28H30F3N7O
• Molecular Weight: 537.59 g/mol
• Exact Mass: 537.25
• IUPAC Name: N-[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]-4-methylpiperazine-1-carboxamide
• SMILES: CN1CCN(C(=O)Nc2cccc3c2cc(C#CCNc2ccc(C(C)(C)C#N)nc2)n3CC(F)(F)F)CC1
• InChI: InChI=1S/C28H30F3N7O/c1-27(2,18-32)25-10-9-20(17-34-25)33-11-5-6-21-16-22-23(35-26(39)37-14-12-36(3)13-15-37)7-4-8-24(22)38(21)19-28(29,30)31/h4,7-10,16-17,33H,11-15,19H2,1-3H3,(H,35,39)
• InChIKey: IYEVQPCEXPHBRV-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 89.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.59
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]-4-methylpiperazine-1-carboxamide?

The IUPAC name of N-[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]-4-methylpiperazine-1-carboxamide (CID 130338433) is N-[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]-4-methylpiperazine-1-carboxamide.

What is the SMILES notation for N-[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]-4-methylpiperazine-1-carboxamide?

The canonical SMILES for N-[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]-4-methylpiperazine-1-carboxamide is CN1CCN(C(=O)Nc2cccc3c2cc(C#CCNc2ccc(C(C)(C)C#N)nc2)n3CC(F)(F)F)CC1.

What is the InChIKey of N-[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]-4-methylpiperazine-1-carboxamide?

The InChIKey is IYEVQPCEXPHBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N7O/c1-27(2,18-32)25-10-9-20(17-34-25)33-11-5-6-21-16-22-23(35-26(39)37-14-12-36(3)13-15-37)7-4-8-24(22)38(21)19-28(29,30)31/h4,7-10,16-17,33H,11-15,19H2,1-3H3,(H,35,39).

What are the key properties of N-[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]-4-methylpiperazine-1-carboxamide?

N-[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]-4-methylpiperazine-1-carboxamide has a molecular weight of 537.59 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]-4-methylpiperazine-1-carboxamide is sourced from PubChem (CID 130338433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).