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

C24H21ClF3N5O3 — CID 118064869

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

N-[6-chloro-4-[(2R,4R)-2-cyclopropyl-4-methyl-1,3-dioxolan-2-yl]-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide (PubChem CID 118064869) has the molecular formula C24H21ClF3N5O3 and a molecular weight of 519.91 g/mol. Its IUPAC name is N-[6-chloro-4-[(2R,4R)-2-cyclopropyl-4-methyl-1,3-dioxolan-2-yl]-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[6-chloro-4-[(2R,4R)-2-cyclopropyl-4-methyl-1,3-dioxolan-2-yl]-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide
• PubChem CID: 118064869
• Molecular Formula: C24H21ClF3N5O3
• Molecular Weight: 519.91 g/mol
• Exact Mass: 519.13
• IUPAC Name: N-[6-chloro-4-[(2R,4R)-2-cyclopropyl-4-methyl-1,3-dioxolan-2-yl]-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide
• SMILES: C[C@@H]1CO[C@](c2cc(Cl)ncc2NC(=O)c2ccnc(Nc3ccc(C(F)(F)F)cn3)c2)(C2CC2)O1
• InChI: InChI=1S/C24H21ClF3N5O3/c1-13-12-35-23(36-13,15-2-3-15)17-9-19(25)30-11-18(17)32-22(34)14-6-7-29-21(8-14)33-20-5-4-16(10-31-20)24(26,27)28/h4-11,13,15H,2-3,12H2,1H3,(H,32,34)(H,29,31,33)/t13-,23-/m1/s1
• InChIKey: SNUDTEZTCLUHFO-JCQPUDPBSA-N
• XLogP: 5.54
• 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	519.91
LogP ≤ 5	5.54
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-[(2R,4R)-2-cyclopropyl-4-methyl-1,3-dioxolan-2-yl]-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide?

The IUPAC name of N-[6-chloro-4-[(2R,4R)-2-cyclopropyl-4-methyl-1,3-dioxolan-2-yl]-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide (CID 118064869) is N-[6-chloro-4-[(2R,4R)-2-cyclopropyl-4-methyl-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-[(2R,4R)-2-cyclopropyl-4-methyl-1,3-dioxolan-2-yl]-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide?

The canonical SMILES for N-[6-chloro-4-[(2R,4R)-2-cyclopropyl-4-methyl-1,3-dioxolan-2-yl]-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide is C[C@@H]1CO[C@](c2cc(Cl)ncc2NC(=O)c2ccnc(Nc3ccc(C(F)(F)F)cn3)c2)(C2CC2)O1.

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

The InChIKey is SNUDTEZTCLUHFO-JCQPUDPBSA-N. The full InChI is InChI=1S/C24H21ClF3N5O3/c1-13-12-35-23(36-13,15-2-3-15)17-9-19(25)30-11-18(17)32-22(34)14-6-7-29-21(8-14)33-20-5-4-16(10-31-20)24(26,27)28/h4-11,13,15H,2-3,12H2,1H3,(H,32,34)(H,29,31,33)/t13-,23-/m1/s1.

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

N-[6-chloro-4-[(2R,4R)-2-cyclopropyl-4-methyl-1,3-dioxolan-2-yl]-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide has a molecular weight of 519.91 g/mol, XLogP of 5.54, 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-[(2R,4R)-2-cyclopropyl-4-methyl-1,3-dioxolan-2-yl]-3-pyridinyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-4-carboxamide is sourced from PubChem (CID 118064869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).