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

C20H16ClF3N8O3S — CID 129211816

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

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[hydroxy-[6-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]methyl]amino]ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 129211816) has the molecular formula C20H16ClF3N8O3S and a molecular weight of 540.92 g/mol. Its IUPAC name is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[hydroxy-[6-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]methyl]amino]ethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[hydroxy-[6-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]methyl]amino]ethyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 129211816
• Molecular Formula: C20H16ClF3N8O3S
• Molecular Weight: 540.92 g/mol
• Exact Mass: 540.07
• IUPAC Name: N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[hydroxy-[6-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]methyl]amino]ethyl]-1,3-thiazole-5-carboxamide
• SMILES: Cc1nnc(-c2cc(C(O)N[C@H](C)c3ncc(C(=O)Nc4cc(C(F)(F)F)c(Cl)cn4)s3)ncn2)o1
• InChI: InChI=1S/C20H16ClF3N8O3S/c1-8(29-16(33)12-4-13(28-7-27-12)18-32-31-9(2)35-18)19-26-6-14(36-19)17(34)30-15-3-10(20(22,23)24)11(21)5-25-15/h3-8,16,29,33H,1-2H3,(H,25,30,34)/t8-,16?/m1/s1
• InChIKey: NHNCXQUTVMIFBE-YRFRWJCTSA-N
• XLogP: 3.95
• TPSA: 151.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.92
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-[(1R)-1-[[hydroxy-[6-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]methyl]amino]ethyl]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[hydroxy-[6-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]methyl]amino]ethyl]-1,3-thiazole-5-carboxamide (CID 129211816) is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[hydroxy-[6-(5-methyl-1,3,4-oxadiazol-2-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-[(1R)-1-[[hydroxy-[6-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]methyl]amino]ethyl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[hydroxy-[6-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]methyl]amino]ethyl]-1,3-thiazole-5-carboxamide is Cc1nnc(-c2cc(C(O)N[C@H](C)c3ncc(C(=O)Nc4cc(C(F)(F)F)c(Cl)cn4)s3)ncn2)o1.

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

The InChIKey is NHNCXQUTVMIFBE-YRFRWJCTSA-N. The full InChI is InChI=1S/C20H16ClF3N8O3S/c1-8(29-16(33)12-4-13(28-7-27-12)18-32-31-9(2)35-18)19-26-6-14(36-19)17(34)30-15-3-10(20(22,23)24)11(21)5-25-15/h3-8,16,29,33H,1-2H3,(H,25,30,34)/t8-,16?/m1/s1.

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

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[hydroxy-[6-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]methyl]amino]ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 540.92 g/mol, XLogP of 3.95, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(1R)-1-[[hydroxy-[6-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]methyl]amino]ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 129211816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).