N-(3,5-dichloro-1H-pyrazol-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

C17H15Cl2F4N7O4 — CID 154642155

IUPACN-(3,5-dichloro-1H-pyrazol-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
SMILESCCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(Cl)n[nH]c3Cl)cc2F)c1=O
InChIInChI=1S/C17H15Cl2F4N7O4/c1-3-29-9(5-31)28-30(16(29)33)13-8(20)4-7(15(25-13)34-6(2)17(21,22)23)14(32)24-10-11(18)26-27-12(10)19/h4,6,31H,3,5H2,1-2H3,(H,24,32)(H,26,27)/t6-/m0/s1
InChIKeyOXCSANAPPMUNMO-LURJTMIESA-N
MW528.25 g/mol
LogP2.69
Rot. Bonds7

About N-(3,5-dichloro-1H-pyrazol-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

N-(3,5-dichloro-1H-pyrazol-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 (PubChem CID 154642155) has the molecular formula C17H15Cl2F4N7O4 and a molecular weight of 528.25 g/mol. Its IUPAC name is N-(3,5-dichloro-1H-pyrazol-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.

Molecular Properties

Compound NameN-(3,5-dichloro-1H-pyrazol-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
PubChem CID154642155
Molecular FormulaC17H15Cl2F4N7O4
Molecular Weight528.25 g/mol
Exact Mass527.05
IUPAC NameN-(3,5-dichloro-1H-pyrazol-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
SMILESCCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(Cl)n[nH]c3Cl)cc2F)c1=O
InChIInChI=1S/C17H15Cl2F4N7O4/c1-3-29-9(5-31)28-30(16(29)33)13-8(20)4-7(15(25-13)34-6(2)17(21,22)23)14(32)24-10-11(18)26-27-12(10)19/h4,6,31H,3,5H2,1-2H3,(H,24,32)(H,26,27)/t6-/m0/s1
InChIKeyOXCSANAPPMUNMO-LURJTMIESA-N
XLogP2.69
TPSA139.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.25
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-(3,5-dichloro-1H-pyrazol-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichloro-1H-pyrazol-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?
The IUPAC name of N-(3,5-dichloro-1H-pyrazol-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 154642155) is N-(3,5-dichloro-1H-pyrazol-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.
What is the SMILES notation for N-(3,5-dichloro-1H-pyrazol-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?
The canonical SMILES for N-(3,5-dichloro-1H-pyrazol-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 is CCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(Cl)n[nH]c3Cl)cc2F)c1=O.
What is the InChIKey of N-(3,5-dichloro-1H-pyrazol-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?
The InChIKey is OXCSANAPPMUNMO-LURJTMIESA-N. The full InChI is InChI=1S/C17H15Cl2F4N7O4/c1-3-29-9(5-31)28-30(16(29)33)13-8(20)4-7(15(25-13)34-6(2)17(21,22)23)14(32)24-10-11(18)26-27-12(10)19/h4,6,31H,3,5H2,1-2H3,(H,24,32)(H,26,27)/t6-/m0/s1.
What are the key properties of N-(3,5-dichloro-1H-pyrazol-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?
N-(3,5-dichloro-1H-pyrazol-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 has a molecular weight of 528.25 g/mol, XLogP of 2.69, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichloro-1H-pyrazol-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 is sourced from PubChem (CID 154642155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).