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

C25H24ClF3N6O3S — CID 157170578

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

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(2-piperidin-4-ylacetyl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide (PubChem CID 157170578) has the molecular formula C25H24ClF3N6O3S and a molecular weight of 581.02 g/mol. Its IUPAC name is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(2-piperidin-4-ylacetyl)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-(2-piperidin-4-ylacetyl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide
• PubChem CID: 157170578
• Molecular Formula: C25H24ClF3N6O3S
• Molecular Weight: 581.02 g/mol
• Exact Mass: 580.13
• IUPAC Name: N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(2-piperidin-4-ylacetyl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide
• SMILES: CC(CC(=O)c1cc(C(=O)CC2CCNCC2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
• InChI: InChI=1S/C25H24ClF3N6O3S/c1-13(6-19(36)17-9-18(34-12-33-17)20(37)7-14-2-4-30-5-3-14)24-32-11-21(39-24)23(38)35-22-8-15(25(27,28)29)16(26)10-31-22/h8-14,30H,2-7H2,1H3,(H,31,35,38)
• InChIKey: MUMMFAYBFDZVPY-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 126.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.02
LogP ≤ 5	5.20
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-(2-piperidin-4-ylacetyl)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-(2-piperidin-4-ylacetyl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide (CID 157170578) is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(2-piperidin-4-ylacetyl)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-(2-piperidin-4-ylacetyl)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-(2-piperidin-4-ylacetyl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide is CC(CC(=O)c1cc(C(=O)CC2CCNCC2)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-(2-piperidin-4-ylacetyl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide?

The InChIKey is MUMMFAYBFDZVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF3N6O3S/c1-13(6-19(36)17-9-18(34-12-33-17)20(37)7-14-2-4-30-5-3-14)24-32-11-21(39-24)23(38)35-22-8-15(25(27,28)29)16(26)10-31-22/h8-14,30H,2-7H2,1H3,(H,31,35,38).

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

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[4-oxo-4-[6-(2-piperidin-4-ylacetyl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 581.02 g/mol, XLogP of 5.20, 9 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-(2-piperidin-4-ylacetyl)pyrimidin-4-yl]butan-2-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 157170578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).