N-(3-chloro-5-methyl-1H-pyrazol-4-yl)-5-fluoro-6-[3-(fluoromethyl)-4-(2-hydroxyethyl)-5-oxo-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide

C18H17ClF5N7O4 — CID 154642098

About N-(3-chloro-5-methyl-1H-pyrazol-4-yl)-5-fluoro-6-[3-(fluoromethyl)-4-(2-hydroxyethyl)-5-oxo-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide

N-(3-chloro-5-methyl-1H-pyrazol-4-yl)-5-fluoro-6-[3-(fluoromethyl)-4-(2-hydroxyethyl)-5-oxo-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide (PubChem CID 154642098) has the molecular formula C18H17ClF5N7O4 and a molecular weight of 525.82 g/mol. Its IUPAC name is N-(3-chloro-5-methyl-1H-pyrazol-4-yl)-5-fluoro-6-[3-(fluoromethyl)-4-(2-hydroxyethyl)-5-oxo-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(3-chloro-5-methyl-1H-pyrazol-4-yl)-5-fluoro-6-[3-(fluoromethyl)-4-(2-hydroxyethyl)-5-oxo-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide
• PubChem CID: 154642098
• Molecular Formula: C18H17ClF5N7O4
• Molecular Weight: 525.82 g/mol
• Exact Mass: 525.10
• IUPAC Name: N-(3-chloro-5-methyl-1H-pyrazol-4-yl)-5-fluoro-6-[3-(fluoromethyl)-4-(2-hydroxyethyl)-5-oxo-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide
• SMILES: Cc1[nH]nc(Cl)c1NC(=O)c1cc(F)c(-n2nc(CF)n(CCO)c2=O)nc1O[C@@H](C)C(F)(F)F
• InChI: InChI=1S/C18H17ClF5N7O4/c1-7-12(13(19)28-27-7)25-15(33)9-5-10(21)14(26-16(9)35-8(2)18(22,23)24)31-17(34)30(3-4-32)11(6-20)29-31/h5,8,32H,3-4,6H2,1-2H3,(H,25,33)(H,27,28)/t8-/m0/s1
• InChIKey: VEEARCUDHLFMLU-QMMMGPOBSA-N
• XLogP: 2.30
• TPSA: 139.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.82
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-5-methyl-1H-pyrazol-4-yl)-5-fluoro-6-[3-(fluoromethyl)-4-(2-hydroxyethyl)-5-oxo-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide?

The IUPAC name of N-(3-chloro-5-methyl-1H-pyrazol-4-yl)-5-fluoro-6-[3-(fluoromethyl)-4-(2-hydroxyethyl)-5-oxo-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide (CID 154642098) is N-(3-chloro-5-methyl-1H-pyrazol-4-yl)-5-fluoro-6-[3-(fluoromethyl)-4-(2-hydroxyethyl)-5-oxo-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide.

What is the SMILES notation for N-(3-chloro-5-methyl-1H-pyrazol-4-yl)-5-fluoro-6-[3-(fluoromethyl)-4-(2-hydroxyethyl)-5-oxo-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide?

The canonical SMILES for N-(3-chloro-5-methyl-1H-pyrazol-4-yl)-5-fluoro-6-[3-(fluoromethyl)-4-(2-hydroxyethyl)-5-oxo-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide is Cc1[nH]nc(Cl)c1NC(=O)c1cc(F)c(-n2nc(CF)n(CCO)c2=O)nc1O[C@@H](C)C(F)(F)F.

What is the InChIKey of N-(3-chloro-5-methyl-1H-pyrazol-4-yl)-5-fluoro-6-[3-(fluoromethyl)-4-(2-hydroxyethyl)-5-oxo-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide?

The InChIKey is VEEARCUDHLFMLU-QMMMGPOBSA-N. The full InChI is InChI=1S/C18H17ClF5N7O4/c1-7-12(13(19)28-27-7)25-15(33)9-5-10(21)14(26-16(9)35-8(2)18(22,23)24)31-17(34)30(3-4-32)11(6-20)29-31/h5,8,32H,3-4,6H2,1-2H3,(H,25,33)(H,27,28)/t8-/m0/s1.

What are the key properties of N-(3-chloro-5-methyl-1H-pyrazol-4-yl)-5-fluoro-6-[3-(fluoromethyl)-4-(2-hydroxyethyl)-5-oxo-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide?

N-(3-chloro-5-methyl-1H-pyrazol-4-yl)-5-fluoro-6-[3-(fluoromethyl)-4-(2-hydroxyethyl)-5-oxo-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide has a molecular weight of 525.82 g/mol, XLogP of 2.30, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-5-methyl-1H-pyrazol-4-yl)-5-fluoro-6-[3-(fluoromethyl)-4-(2-hydroxyethyl)-5-oxo-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide is sourced from PubChem (CID 154642098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).