N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(2,6-difluoro-4-pyridinyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide

C22H13ClF5N7O2S — CID 25160136

About N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(2,6-difluoro-4-pyridinyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(2,6-difluoro-4-pyridinyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 25160136) has the molecular formula C22H13ClF5N7O2S and a molecular weight of 569.90 g/mol. Its IUPAC name is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(2,6-difluoro-4-pyridinyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(2,6-difluoro-4-pyridinyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 25160136
• Molecular Formula: C22H13ClF5N7O2S
• Molecular Weight: 569.90 g/mol
• Exact Mass: 569.05
• IUPAC Name: N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(2,6-difluoro-4-pyridinyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
• SMILES: CC(NC(=O)c1cc(-c2cc(F)nc(F)c2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
• InChI: InChI=1S/C22H13ClF5N7O2S/c1-9(33-19(36)14-5-13(31-8-32-14)10-2-16(24)34-17(25)3-10)21-30-7-15(38-21)20(37)35-18-4-11(22(26,27)28)12(23)6-29-18/h2-9H,1H3,(H,33,36)(H,29,35,37)
• InChIKey: UNBAITLCBGSHSW-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 122.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.90
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(2,6-difluoro-4-pyridinyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(2,6-difluoro-4-pyridinyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide (CID 25160136) is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(2,6-difluoro-4-pyridinyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(2,6-difluoro-4-pyridinyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(2,6-difluoro-4-pyridinyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide is CC(NC(=O)c1cc(-c2cc(F)nc(F)c2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.

What is the InChIKey of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(2,6-difluoro-4-pyridinyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide?

The InChIKey is UNBAITLCBGSHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClF5N7O2S/c1-9(33-19(36)14-5-13(31-8-32-14)10-2-16(24)34-17(25)3-10)21-30-7-15(38-21)20(37)35-18-4-11(22(26,27)28)12(23)6-29-18/h2-9H,1H3,(H,33,36)(H,29,35,37).

What are the key properties of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(2,6-difluoro-4-pyridinyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide?

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(2,6-difluoro-4-pyridinyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 569.90 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(2,6-difluoro-4-pyridinyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 25160136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).