N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(3-methyltriazolo[4,5-d]pyrimidine-7-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide

C18H13ClF3N9O2S — CID 25152421

About N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(3-methyltriazolo[4,5-d]pyrimidine-7-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(3-methyltriazolo[4,5-d]pyrimidine-7-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 25152421) has the molecular formula C18H13ClF3N9O2S and a molecular weight of 511.88 g/mol. Its IUPAC name is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(3-methyltriazolo[4,5-d]pyrimidine-7-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(3-methyltriazolo[4,5-d]pyrimidine-7-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 25152421
• Molecular Formula: C18H13ClF3N9O2S
• Molecular Weight: 511.88 g/mol
• Exact Mass: 511.06
• IUPAC Name: N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(3-methyltriazolo[4,5-d]pyrimidine-7-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
• SMILES: CC(NC(=O)c1ncnc2c1nnn2C)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
• InChI: InChI=1S/C18H13ClF3N9O2S/c1-7(27-16(33)13-12-14(26-6-25-13)31(2)30-29-12)17-24-5-10(34-17)15(32)28-11-3-8(18(20,21)22)9(19)4-23-11/h3-7H,1-2H3,(H,27,33)(H,23,28,32)
• InChIKey: YXFVQFBPQRVRSR-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 140.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.88
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(3-methyltriazolo[4,5-d]pyrimidine-7-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(3-methyltriazolo[4,5-d]pyrimidine-7-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide (CID 25152421) is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(3-methyltriazolo[4,5-d]pyrimidine-7-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(3-methyltriazolo[4,5-d]pyrimidine-7-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(3-methyltriazolo[4,5-d]pyrimidine-7-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide is CC(NC(=O)c1ncnc2c1nnn2C)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-[(3-methyltriazolo[4,5-d]pyrimidine-7-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide?

The InChIKey is YXFVQFBPQRVRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N9O2S/c1-7(27-16(33)13-12-14(26-6-25-13)31(2)30-29-12)17-24-5-10(34-17)15(32)28-11-3-8(18(20,21)22)9(19)4-23-11/h3-7H,1-2H3,(H,27,33)(H,23,28,32).

What are the key properties of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(3-methyltriazolo[4,5-d]pyrimidine-7-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide?

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(3-methyltriazolo[4,5-d]pyrimidine-7-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 511.88 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(3-methyltriazolo[4,5-d]pyrimidine-7-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 25152421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).