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

C18H12ClF3N6O3S — CID 129090581

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

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(6-formylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 129090581) has the molecular formula C18H12ClF3N6O3S and a molecular weight of 484.85 g/mol. Its IUPAC name is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(6-formylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(6-formylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 129090581
• Molecular Formula: C18H12ClF3N6O3S
• Molecular Weight: 484.85 g/mol
• Exact Mass: 484.03
• IUPAC Name: N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(6-formylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
• SMILES: CC(NC(=O)c1cc(C=O)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
• InChI: InChI=1S/C18H12ClF3N6O3S/c1-8(27-15(30)12-2-9(6-29)25-7-26-12)17-24-5-13(32-17)16(31)28-14-3-10(18(20,21)22)11(19)4-23-14/h2-8H,1H3,(H,27,30)(H,23,28,31)
• InChIKey: SEWVFASETAMQFK-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 126.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.85
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(6-formylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide (CID 129090581) is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(6-formylpyrimidine-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-formylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(6-formylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide is CC(NC(=O)c1cc(C=O)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-formylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide?

The InChIKey is SEWVFASETAMQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N6O3S/c1-8(27-15(30)12-2-9(6-29)25-7-26-12)17-24-5-13(32-17)16(31)28-14-3-10(18(20,21)22)11(19)4-23-14/h2-8H,1H3,(H,27,30)(H,23,28,31).

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

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(6-formylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 484.85 g/mol, XLogP of 3.56, 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-formylpyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 129090581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).