N-(3-chloro-5-methyl-1H-pyrazol-4-yl)-5-fluoro-6-[3-(fluoromethyl)-4-(3-hydroxypropyl)-5-oxo-1,2,4-triazol-1-yl]-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide

C18H17ClF5N7O4 — CID 154642152

IUPACN-(3-chloro-5-methyl-1H-pyrazol-4-yl)-5-fluoro-6-[3-(fluoromethyl)-4-(3-hydroxypropyl)-5-oxo-1,2,4-triazol-1-yl]-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
SMILESCc1[nH]nc(Cl)c1NC(=O)c1cc(F)c(-n2nc(CF)n(CCCO)c2=O)nc1OCC(F)(F)F
InChIInChI=1S/C18H17ClF5N7O4/c1-8-12(13(19)28-27-8)25-15(33)9-5-10(21)14(26-16(9)35-7-18(22,23)24)31-17(34)30(3-2-4-32)11(6-20)29-31/h5,32H,2-4,6-7H2,1H3,(H,25,33)(H,27,28)
InChIKeyDCNRTLCUOJRLSG-UHFFFAOYSA-N
MW525.82 g/mol
LogP2.30
Rot. Bonds9

About N-(3-chloro-5-methyl-1H-pyrazol-4-yl)-5-fluoro-6-[3-(fluoromethyl)-4-(3-hydroxypropyl)-5-oxo-1,2,4-triazol-1-yl]-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide

N-(3-chloro-5-methyl-1H-pyrazol-4-yl)-5-fluoro-6-[3-(fluoromethyl)-4-(3-hydroxypropyl)-5-oxo-1,2,4-triazol-1-yl]-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide (PubChem CID 154642152) 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-(3-hydroxypropyl)-5-oxo-1,2,4-triazol-1-yl]-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-5-methyl-1H-pyrazol-4-yl)-5-fluoro-6-[3-(fluoromethyl)-4-(3-hydroxypropyl)-5-oxo-1,2,4-triazol-1-yl]-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
PubChem CID154642152
Molecular FormulaC18H17ClF5N7O4
Molecular Weight525.82 g/mol
Exact Mass525.10
IUPAC NameN-(3-chloro-5-methyl-1H-pyrazol-4-yl)-5-fluoro-6-[3-(fluoromethyl)-4-(3-hydroxypropyl)-5-oxo-1,2,4-triazol-1-yl]-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
SMILESCc1[nH]nc(Cl)c1NC(=O)c1cc(F)c(-n2nc(CF)n(CCCO)c2=O)nc1OCC(F)(F)F
InChIInChI=1S/C18H17ClF5N7O4/c1-8-12(13(19)28-27-8)25-15(33)9-5-10(21)14(26-16(9)35-7-18(22,23)24)31-17(34)30(3-2-4-32)11(6-20)29-31/h5,32H,2-4,6-7H2,1H3,(H,25,33)(H,27,28)
InChIKeyDCNRTLCUOJRLSG-UHFFFAOYSA-N
XLogP2.30
TPSA139.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.82
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

(6M)-N-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-5-fluoro-2-{[(2S)-1,1,1-trifluoropropan-2-yl]oxy}pyridine-3-carboxamide
CID 154642261
Dhodh-IN-21
CID 154642303
N-(2-chloro-6-methoxy-4-methyl-3-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide
CID 154642229
N-(2,4-dichloro-3-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide
CID 154642266
N-(4-chloro-2-methyl-3-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide
CID 154642133
N-(4-chloro-3-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide
CID 154642144
N-(2-chloro-6-methyl-3-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide
CID 154642176
N-(2-chloro-3-pyridinyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide
CID 154642194
N-(2-chloro-5-methylpyridin-3-yl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide
CID 154642265
N-(3-chloropyridin-4-yl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide
CID 154642332
N-(3-chloro-5-fluoropyridin-4-yl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-3-carboxamide
CID 154642354
N-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)pyridine-3-carboxamide
CID 154983888

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-5-methyl-1H-pyrazol-4-yl)-5-fluoro-6-[3-(fluoromethyl)-4-(3-hydroxypropyl)-5-oxo-1,2,4-triazol-1-yl]-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
The IUPAC name of N-(3-chloro-5-methyl-1H-pyrazol-4-yl)-5-fluoro-6-[3-(fluoromethyl)-4-(3-hydroxypropyl)-5-oxo-1,2,4-triazol-1-yl]-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide (CID 154642152) is N-(3-chloro-5-methyl-1H-pyrazol-4-yl)-5-fluoro-6-[3-(fluoromethyl)-4-(3-hydroxypropyl)-5-oxo-1,2,4-triazol-1-yl]-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide.
What is the SMILES notation for N-(3-chloro-5-methyl-1H-pyrazol-4-yl)-5-fluoro-6-[3-(fluoromethyl)-4-(3-hydroxypropyl)-5-oxo-1,2,4-triazol-1-yl]-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
The canonical SMILES for N-(3-chloro-5-methyl-1H-pyrazol-4-yl)-5-fluoro-6-[3-(fluoromethyl)-4-(3-hydroxypropyl)-5-oxo-1,2,4-triazol-1-yl]-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide is Cc1[nH]nc(Cl)c1NC(=O)c1cc(F)c(-n2nc(CF)n(CCCO)c2=O)nc1OCC(F)(F)F.
What is the InChIKey of N-(3-chloro-5-methyl-1H-pyrazol-4-yl)-5-fluoro-6-[3-(fluoromethyl)-4-(3-hydroxypropyl)-5-oxo-1,2,4-triazol-1-yl]-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
The InChIKey is DCNRTLCUOJRLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF5N7O4/c1-8-12(13(19)28-27-8)25-15(33)9-5-10(21)14(26-16(9)35-7-18(22,23)24)31-17(34)30(3-2-4-32)11(6-20)29-31/h5,32H,2-4,6-7H2,1H3,(H,25,33)(H,27,28).
What are the key properties of N-(3-chloro-5-methyl-1H-pyrazol-4-yl)-5-fluoro-6-[3-(fluoromethyl)-4-(3-hydroxypropyl)-5-oxo-1,2,4-triazol-1-yl]-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
N-(3-chloro-5-methyl-1H-pyrazol-4-yl)-5-fluoro-6-[3-(fluoromethyl)-4-(3-hydroxypropyl)-5-oxo-1,2,4-triazol-1-yl]-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide has a molecular weight of 525.82 g/mol, XLogP of 2.30, 9 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-(3-hydroxypropyl)-5-oxo-1,2,4-triazol-1-yl]-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide is sourced from PubChem (CID 154642152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).