N-[6-chloro-4-(2-ethyl-4,5-dimethyl-1,3-dioxolan-2-yl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide

C24H23ClF3N5O3 — CID 118065041

About N-[6-chloro-4-(2-ethyl-4,5-dimethyl-1,3-dioxolan-2-yl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide

N-[6-chloro-4-(2-ethyl-4,5-dimethyl-1,3-dioxolan-2-yl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide (PubChem CID 118065041) has the molecular formula C24H23ClF3N5O3 and a molecular weight of 521.93 g/mol. Its IUPAC name is N-[6-chloro-4-(2-ethyl-4,5-dimethyl-1,3-dioxolan-2-yl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[6-chloro-4-(2-ethyl-4,5-dimethyl-1,3-dioxolan-2-yl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide
• PubChem CID: 118065041
• Molecular Formula: C24H23ClF3N5O3
• Molecular Weight: 521.93 g/mol
• Exact Mass: 521.14
• IUPAC Name: N-[6-chloro-4-(2-ethyl-4,5-dimethyl-1,3-dioxolan-2-yl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide
• SMILES: CCC1(c2cc(Cl)ncc2NC(=O)c2ccnc(Nc3ccc(C(F)(F)F)cn3)c2)OC(C)C(C)O1
• InChI: InChI=1S/C24H23ClF3N5O3/c1-4-23(35-13(2)14(3)36-23)17-10-19(25)30-12-18(17)32-22(34)15-7-8-29-21(9-15)33-20-6-5-16(11-31-20)24(26,27)28/h5-14H,4H2,1-3H3,(H,32,34)(H,29,31,33)
• InChIKey: BNCFZHPKAJKWHS-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 98.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.93
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-4-(2-ethyl-4,5-dimethyl-1,3-dioxolan-2-yl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide?

The IUPAC name of N-[6-chloro-4-(2-ethyl-4,5-dimethyl-1,3-dioxolan-2-yl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide (CID 118065041) is N-[6-chloro-4-(2-ethyl-4,5-dimethyl-1,3-dioxolan-2-yl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide.

What is the SMILES notation for N-[6-chloro-4-(2-ethyl-4,5-dimethyl-1,3-dioxolan-2-yl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide?

The canonical SMILES for N-[6-chloro-4-(2-ethyl-4,5-dimethyl-1,3-dioxolan-2-yl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide is CCC1(c2cc(Cl)ncc2NC(=O)c2ccnc(Nc3ccc(C(F)(F)F)cn3)c2)OC(C)C(C)O1.

What is the InChIKey of N-[6-chloro-4-(2-ethyl-4,5-dimethyl-1,3-dioxolan-2-yl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide?

The InChIKey is BNCFZHPKAJKWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF3N5O3/c1-4-23(35-13(2)14(3)36-23)17-10-19(25)30-12-18(17)32-22(34)15-7-8-29-21(9-15)33-20-6-5-16(11-31-20)24(26,27)28/h5-14H,4H2,1-3H3,(H,32,34)(H,29,31,33).

What are the key properties of N-[6-chloro-4-(2-ethyl-4,5-dimethyl-1,3-dioxolan-2-yl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide?

N-[6-chloro-4-(2-ethyl-4,5-dimethyl-1,3-dioxolan-2-yl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide has a molecular weight of 521.93 g/mol, XLogP of 5.93, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-chloro-4-(2-ethyl-4,5-dimethyl-1,3-dioxolan-2-yl)-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide is sourced from PubChem (CID 118065041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).