N-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]cyclohexyl]acetamide

C31H35F3N6O — CID 130337914

About N-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]cyclohexyl]acetamide

N-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]cyclohexyl]acetamide (PubChem CID 130337914) has the molecular formula C31H35F3N6O and a molecular weight of 564.66 g/mol. Its IUPAC name is N-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]cyclohexyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]cyclohexyl]acetamide
• PubChem CID: 130337914
• Molecular Formula: C31H35F3N6O
• Molecular Weight: 564.66 g/mol
• Exact Mass: 564.28
• IUPAC Name: N-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]cyclohexyl]acetamide
• SMILES: CC(=O)NC1CCC(NCc2ccc3c(c2)cc(C#CCNc2ccc(C(C)(C)C#N)nc2)n3CC(F)(F)F)CC1
• InChI: InChI=1S/C31H35F3N6O/c1-21(41)39-25-9-7-24(8-10-25)37-17-22-6-12-28-23(15-22)16-27(40(28)20-31(32,33)34)5-4-14-36-26-11-13-29(38-18-26)30(2,3)19-35/h6,11-13,15-16,18,24-25,36-37H,7-10,14,17,20H2,1-3H3,(H,39,41)
• InChIKey: AITMXNBCXHUWMW-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 94.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.66
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	3
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-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]cyclohexyl]acetamide?

The IUPAC name of N-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]cyclohexyl]acetamide (CID 130337914) is N-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]cyclohexyl]acetamide.

What is the SMILES notation for N-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]cyclohexyl]acetamide?

The canonical SMILES for N-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]cyclohexyl]acetamide is CC(=O)NC1CCC(NCc2ccc3c(c2)cc(C#CCNc2ccc(C(C)(C)C#N)nc2)n3CC(F)(F)F)CC1.

What is the InChIKey of N-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]cyclohexyl]acetamide?

The InChIKey is AITMXNBCXHUWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N6O/c1-21(41)39-25-9-7-24(8-10-25)37-17-22-6-12-28-23(15-22)16-27(40(28)20-31(32,33)34)5-4-14-36-26-11-13-29(38-18-26)30(2,3)19-35/h6,11-13,15-16,18,24-25,36-37H,7-10,14,17,20H2,1-3H3,(H,39,41).

What are the key properties of N-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]cyclohexyl]acetamide?

N-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]cyclohexyl]acetamide has a molecular weight of 564.66 g/mol, XLogP of 5.40, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-[3-[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]methylamino]cyclohexyl]acetamide is sourced from PubChem (CID 130337914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).