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

C21H18ClF3N8O3S — CID 25160792

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

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(3-oxopiperazin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 25160792) has the molecular formula C21H18ClF3N8O3S and a molecular weight of 554.94 g/mol. Its IUPAC name is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(3-oxopiperazin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(3-oxopiperazin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 25160792
• Molecular Formula: C21H18ClF3N8O3S
• Molecular Weight: 554.94 g/mol
• Exact Mass: 554.09
• IUPAC Name: N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(3-oxopiperazin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
• SMILES: CC(NC(=O)c1cc(N2CCNC(=O)C2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
• InChI: InChI=1S/C21H18ClF3N8O3S/c1-10(31-18(35)13-5-16(30-9-29-13)33-3-2-26-17(34)8-33)20-28-7-14(37-20)19(36)32-15-4-11(21(23,24)25)12(22)6-27-15/h4-7,9-10H,2-3,8H2,1H3,(H,26,34)(H,31,35)(H,27,32,36)
• InChIKey: MLCKCJYOWIXFMO-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 142.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.94
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(3-oxopiperazin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide (CID 25160792) is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(3-oxopiperazin-1-yl)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-(3-oxopiperazin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(3-oxopiperazin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide is CC(NC(=O)c1cc(N2CCNC(=O)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-(3-oxopiperazin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide?

The InChIKey is MLCKCJYOWIXFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N8O3S/c1-10(31-18(35)13-5-16(30-9-29-13)33-3-2-26-17(34)8-33)20-28-7-14(37-20)19(36)32-15-4-11(21(23,24)25)12(22)6-27-15/h4-7,9-10H,2-3,8H2,1H3,(H,26,34)(H,31,35)(H,27,32,36).

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

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(3-oxopiperazin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 554.94 g/mol, XLogP of 2.68, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(3-oxopiperazin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 25160792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).