N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(3-piperazin-1-ylpropyl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide

C25H27ClF3N7O2S — CID 157115122

About N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(3-piperazin-1-ylpropyl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(3-piperazin-1-ylpropyl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide (PubChem CID 157115122) has the molecular formula C25H27ClF3N7O2S and a molecular weight of 582.05 g/mol. Its IUPAC name is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(3-piperazin-1-ylpropyl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(3-piperazin-1-ylpropyl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide
• PubChem CID: 157115122
• Molecular Formula: C25H27ClF3N7O2S
• Molecular Weight: 582.05 g/mol
• Exact Mass: 581.16
• IUPAC Name: N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(3-piperazin-1-ylpropyl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide
• SMILES: CC(CC(=O)c1cc(CCCN2CCNCC2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
• InChI: InChI=1S/C25H27ClF3N7O2S/c1-15(9-20(37)19-10-16(33-14-34-19)3-2-6-36-7-4-30-5-8-36)24-32-13-21(39-24)23(38)35-22-11-17(25(27,28)29)18(26)12-31-22/h10-15,30H,2-9H2,1H3,(H,31,35,38)
• InChIKey: UIUUVALETFVPQE-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 113.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.05
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(3-piperazin-1-ylpropyl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(3-piperazin-1-ylpropyl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide (CID 157115122) is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(3-piperazin-1-ylpropyl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(3-piperazin-1-ylpropyl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(3-piperazin-1-ylpropyl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide is CC(CC(=O)c1cc(CCCN2CCNCC2)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-[4-oxo-4-[6-(3-piperazin-1-ylpropyl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide?

The InChIKey is UIUUVALETFVPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF3N7O2S/c1-15(9-20(37)19-10-16(33-14-34-19)3-2-6-36-7-4-30-5-8-36)24-32-13-21(39-24)23(38)35-22-11-17(25(27,28)29)18(26)12-31-22/h10-15,30H,2-9H2,1H3,(H,31,35,38).

What are the key properties of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(3-piperazin-1-ylpropyl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide?

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(3-piperazin-1-ylpropyl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 582.05 g/mol, XLogP of 4.47, 10 rotatable bonds, 2 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-[4-oxo-4-[6-(3-piperazin-1-ylpropyl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 157115122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).