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

C21H20ClF3N8O3S — CID 126513214

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

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[hydroxy-[6-(2-oxopiperazin-1-yl)pyrimidin-4-yl]methyl]amino]ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 126513214) has the molecular formula C21H20ClF3N8O3S and a molecular weight of 556.96 g/mol. Its IUPAC name is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[hydroxy-[6-(2-oxopiperazin-1-yl)pyrimidin-4-yl]methyl]amino]ethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[hydroxy-[6-(2-oxopiperazin-1-yl)pyrimidin-4-yl]methyl]amino]ethyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 126513214
• Molecular Formula: C21H20ClF3N8O3S
• Molecular Weight: 556.96 g/mol
• Exact Mass: 556.10
• IUPAC Name: N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[hydroxy-[6-(2-oxopiperazin-1-yl)pyrimidin-4-yl]methyl]amino]ethyl]-1,3-thiazole-5-carboxamide
• SMILES: CC(NC(O)c1cc(N2CCNCC2=O)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
• InChI: InChI=1S/C21H20ClF3N8O3S/c1-10(31-18(35)13-5-16(30-9-29-13)33-3-2-26-8-17(33)34)20-28-7-14(37-20)19(36)32-15-4-11(21(23,24)25)12(22)6-27-15/h4-7,9-10,18,26,31,35H,2-3,8H2,1H3,(H,27,32,36)
• InChIKey: CPECZZJZEDZWFH-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 145.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.96
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[hydroxy-[6-(2-oxopiperazin-1-yl)pyrimidin-4-yl]methyl]amino]ethyl]-1,3-thiazole-5-carboxamide (CID 126513214) is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[hydroxy-[6-(2-oxopiperazin-1-yl)pyrimidin-4-yl]methyl]amino]ethyl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[hydroxy-[6-(2-oxopiperazin-1-yl)pyrimidin-4-yl]methyl]amino]ethyl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[hydroxy-[6-(2-oxopiperazin-1-yl)pyrimidin-4-yl]methyl]amino]ethyl]-1,3-thiazole-5-carboxamide is CC(NC(O)c1cc(N2CCNCC2=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-[[hydroxy-[6-(2-oxopiperazin-1-yl)pyrimidin-4-yl]methyl]amino]ethyl]-1,3-thiazole-5-carboxamide?

The InChIKey is CPECZZJZEDZWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N8O3S/c1-10(31-18(35)13-5-16(30-9-29-13)33-3-2-26-8-17(33)34)20-28-7-14(37-20)19(36)32-15-4-11(21(23,24)25)12(22)6-27-15/h4-7,9-10,18,26,31,35H,2-3,8H2,1H3,(H,27,32,36).

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

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[hydroxy-[6-(2-oxopiperazin-1-yl)pyrimidin-4-yl]methyl]amino]ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 556.96 g/mol, XLogP of 2.53, 7 rotatable bonds, 4 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-[[hydroxy-[6-(2-oxopiperazin-1-yl)pyrimidin-4-yl]methyl]amino]ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 126513214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).