3-chloropyridine-2-carboxylic acid;N-decyl-2-(1H-indol-2-yl)-5-(trifluoromethyl)pyridin-3-amine

C30H34ClF3N4O2 — CID 161382714

About 3-chloropyridine-2-carboxylic acid;N-decyl-2-(1H-indol-2-yl)-5-(trifluoromethyl)pyridin-3-amine

3-chloropyridine-2-carboxylic acid;N-decyl-2-(1H-indol-2-yl)-5-(trifluoromethyl)pyridin-3-amine (PubChem CID 161382714) has the molecular formula C30H34ClF3N4O2 and a molecular weight of 575.08 g/mol. Its IUPAC name is 3-chloropyridine-2-carboxylic acid;N-decyl-2-(1H-indol-2-yl)-5-(trifluoromethyl)pyridin-3-amine.

Molecular Properties

• Compound Name: 3-chloropyridine-2-carboxylic acid;N-decyl-2-(1H-indol-2-yl)-5-(trifluoromethyl)pyridin-3-amine
• PubChem CID: 161382714
• Molecular Formula: C30H34ClF3N4O2
• Molecular Weight: 575.08 g/mol
• Exact Mass: 574.23
• IUPAC Name: 3-chloropyridine-2-carboxylic acid;N-decyl-2-(1H-indol-2-yl)-5-(trifluoromethyl)pyridin-3-amine
• SMILES: CCCCCCCCCCNc1cc(C(F)(F)F)cnc1-c1cc2ccccc2[nH]1.O=C(O)c1ncccc1Cl
• InChI: InChI=1S/C24H30F3N3.C6H4ClNO2/c1-2-3-4-5-6-7-8-11-14-28-21-16-19(24(25,26)27)17-29-23(21)22-15-18-12-9-10-13-20(18)30-22;7-4-2-1-3-8-5(4)6(9)10/h9-10,12-13,15-17,28,30H,2-8,11,14H2,1H3;1-3H,(H,9,10)
• InChIKey: VRXUNJWEDOMBME-UHFFFAOYSA-N
• XLogP: 9.23
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.08
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloropyridine-2-carboxylic acid;N-decyl-2-(1H-indol-2-yl)-5-(trifluoromethyl)pyridin-3-amine?

The IUPAC name of 3-chloropyridine-2-carboxylic acid;N-decyl-2-(1H-indol-2-yl)-5-(trifluoromethyl)pyridin-3-amine (CID 161382714) is 3-chloropyridine-2-carboxylic acid;N-decyl-2-(1H-indol-2-yl)-5-(trifluoromethyl)pyridin-3-amine.

What is the SMILES notation for 3-chloropyridine-2-carboxylic acid;N-decyl-2-(1H-indol-2-yl)-5-(trifluoromethyl)pyridin-3-amine?

The canonical SMILES for 3-chloropyridine-2-carboxylic acid;N-decyl-2-(1H-indol-2-yl)-5-(trifluoromethyl)pyridin-3-amine is CCCCCCCCCCNc1cc(C(F)(F)F)cnc1-c1cc2ccccc2[nH]1.O=C(O)c1ncccc1Cl.

What is the InChIKey of 3-chloropyridine-2-carboxylic acid;N-decyl-2-(1H-indol-2-yl)-5-(trifluoromethyl)pyridin-3-amine?

The InChIKey is VRXUNJWEDOMBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N3.C6H4ClNO2/c1-2-3-4-5-6-7-8-11-14-28-21-16-19(24(25,26)27)17-29-23(21)22-15-18-12-9-10-13-20(18)30-22;7-4-2-1-3-8-5(4)6(9)10/h9-10,12-13,15-17,28,30H,2-8,11,14H2,1H3;1-3H,(H,9,10).

What are the key properties of 3-chloropyridine-2-carboxylic acid;N-decyl-2-(1H-indol-2-yl)-5-(trifluoromethyl)pyridin-3-amine?

3-chloropyridine-2-carboxylic acid;N-decyl-2-(1H-indol-2-yl)-5-(trifluoromethyl)pyridin-3-amine has a molecular weight of 575.08 g/mol, XLogP of 9.23, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloropyridine-2-carboxylic acid;N-decyl-2-(1H-indol-2-yl)-5-(trifluoromethyl)pyridin-3-amine is sourced from PubChem (CID 161382714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).