5-[3-[4-[[4-(dimethylamino)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl-pyridin-3-ylamino]pyridine-2-carboxamide

C32H34F3N7O — CID 140807306

About 5-[3-[4-[[4-(dimethylamino)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl-pyridin-3-ylamino]pyridine-2-carboxamide

5-[3-[4-[[4-(dimethylamino)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl-pyridin-3-ylamino]pyridine-2-carboxamide (PubChem CID 140807306) has the molecular formula C32H34F3N7O and a molecular weight of 589.67 g/mol. Its IUPAC name is 5-[3-[4-[[4-(dimethylamino)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl-pyridin-3-ylamino]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[3-[4-[[4-(dimethylamino)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl-pyridin-3-ylamino]pyridine-2-carboxamide
• PubChem CID: 140807306
• Molecular Formula: C32H34F3N7O
• Molecular Weight: 589.67 g/mol
• Exact Mass: 589.28
• IUPAC Name: 5-[3-[4-[[4-(dimethylamino)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl-pyridin-3-ylamino]pyridine-2-carboxamide
• SMILES: CN(C)C1CCC(Nc2cccc3c2cc(C#CCN(c2cccnc2)c2ccc(C(N)=O)nc2)n3CC(F)(F)F)CC1
• InChI: InChI=1S/C32H34F3N7O/c1-40(2)23-12-10-22(11-13-23)39-28-8-3-9-30-27(28)18-24(42(30)21-32(33,34)35)7-5-17-41(25-6-4-16-37-19-25)26-14-15-29(31(36)43)38-20-26/h3-4,6,8-9,14-16,18-20,22-23,39H,10-13,17,21H2,1-2H3,(H2,36,43)
• InChIKey: OCDNZSMYXOXYDF-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 92.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.67
LogP ≤ 5	5.57
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 5-[3-[4-[[4-(dimethylamino)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl-pyridin-3-ylamino]pyridine-2-carboxamide?

The IUPAC name of 5-[3-[4-[[4-(dimethylamino)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl-pyridin-3-ylamino]pyridine-2-carboxamide (CID 140807306) is 5-[3-[4-[[4-(dimethylamino)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl-pyridin-3-ylamino]pyridine-2-carboxamide.

What is the SMILES notation for 5-[3-[4-[[4-(dimethylamino)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl-pyridin-3-ylamino]pyridine-2-carboxamide?

The canonical SMILES for 5-[3-[4-[[4-(dimethylamino)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl-pyridin-3-ylamino]pyridine-2-carboxamide is CN(C)C1CCC(Nc2cccc3c2cc(C#CCN(c2cccnc2)c2ccc(C(N)=O)nc2)n3CC(F)(F)F)CC1.

What is the InChIKey of 5-[3-[4-[[4-(dimethylamino)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl-pyridin-3-ylamino]pyridine-2-carboxamide?

The InChIKey is OCDNZSMYXOXYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N7O/c1-40(2)23-12-10-22(11-13-23)39-28-8-3-9-30-27(28)18-24(42(30)21-32(33,34)35)7-5-17-41(25-6-4-16-37-19-25)26-14-15-29(31(36)43)38-20-26/h3-4,6,8-9,14-16,18-20,22-23,39H,10-13,17,21H2,1-2H3,(H2,36,43).

What are the key properties of 5-[3-[4-[[4-(dimethylamino)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl-pyridin-3-ylamino]pyridine-2-carboxamide?

5-[3-[4-[[4-(dimethylamino)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl-pyridin-3-ylamino]pyridine-2-carboxamide has a molecular weight of 589.67 g/mol, XLogP of 5.57, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[4-[[4-(dimethylamino)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynyl-pyridin-3-ylamino]pyridine-2-carboxamide is sourced from PubChem (CID 140807306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).