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

C25H27ClF3N7O2S — CID 89433976

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

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(3-piperidin-4-ylpropyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 89433976) 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-[1-[[6-(3-piperidin-4-ylpropyl)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-piperidin-4-ylpropyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 89433976
• Molecular Formula: C25H27ClF3N7O2S
• Molecular Weight: 582.05 g/mol
• Exact Mass: 581.16
• IUPAC Name: N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(3-piperidin-4-ylpropyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
• SMILES: CC(NC(=O)c1cc(CCCC2CCNCC2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
• InChI: InChI=1S/C25H27ClF3N7O2S/c1-14(35-22(37)19-9-16(33-13-34-19)4-2-3-15-5-7-30-8-6-15)24-32-12-20(39-24)23(38)36-21-10-17(25(27,28)29)18(26)11-31-21/h9-15,30H,2-8H2,1H3,(H,35,37)(H,31,36,38)
• InChIKey: WUZRSIGAYNJMMG-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 121.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.05
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(3-piperidin-4-ylpropyl)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-piperidin-4-ylpropyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide (CID 89433976) is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(3-piperidin-4-ylpropyl)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-piperidin-4-ylpropyl)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-piperidin-4-ylpropyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide is CC(NC(=O)c1cc(CCCC2CCNCC2)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-piperidin-4-ylpropyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide?

The InChIKey is WUZRSIGAYNJMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF3N7O2S/c1-14(35-22(37)19-9-16(33-13-34-19)4-2-3-15-5-7-30-8-6-15)24-32-12-20(39-24)23(38)36-21-10-17(25(27,28)29)18(26)11-31-21/h9-15,30H,2-8H2,1H3,(H,35,37)(H,31,36,38).

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

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(3-piperidin-4-ylpropyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 582.05 g/mol, XLogP of 5.07, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[[6-(3-piperidin-4-ylpropyl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 89433976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).