5-fluoro-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-4-methylpentan-2-yl]oxy-N-(1H-pyrazol-5-yl)benzamide

C22H29FN6O3 — CID 134470075

IUPAC5-fluoro-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-4-methylpentan-2-yl]oxy-N-(1H-pyrazol-5-yl)benzamide
SMILESCC(C)C[C@H](C)Oc1cc(-n2nc(C(C)C)n(C)c2=O)c(F)cc1C(=O)Nc1ccn[nH]1
InChIInChI=1S/C22H29FN6O3/c1-12(2)9-14(5)32-18-11-17(29-22(31)28(6)20(27-29)13(3)4)16(23)10-15(18)21(30)25-19-7-8-24-26-19/h7-8,10-14H,9H2,1-6H3,(H2,24,25,26,30)/t14-/m0/s1
InChIKeyMPNZVQSQQNKTAR-AWEZNQCLSA-N
MW444.51 g/mol
LogP3.62
Rot. Bonds8

About 5-fluoro-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-4-methylpentan-2-yl]oxy-N-(1H-pyrazol-5-yl)benzamide

5-fluoro-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-4-methylpentan-2-yl]oxy-N-(1H-pyrazol-5-yl)benzamide (PubChem CID 134470075) has the molecular formula C22H29FN6O3 and a molecular weight of 444.51 g/mol. Its IUPAC name is 5-fluoro-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-4-methylpentan-2-yl]oxy-N-(1H-pyrazol-5-yl)benzamide.

Molecular Properties

Compound Name5-fluoro-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-4-methylpentan-2-yl]oxy-N-(1H-pyrazol-5-yl)benzamide
PubChem CID134470075
Molecular FormulaC22H29FN6O3
Molecular Weight444.51 g/mol
Exact Mass444.23
IUPAC Name5-fluoro-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-4-methylpentan-2-yl]oxy-N-(1H-pyrazol-5-yl)benzamide
SMILESCC(C)C[C@H](C)Oc1cc(-n2nc(C(C)C)n(C)c2=O)c(F)cc1C(=O)Nc1ccn[nH]1
InChIInChI=1S/C22H29FN6O3/c1-12(2)9-14(5)32-18-11-17(29-22(31)28(6)20(27-29)13(3)4)16(23)10-15(18)21(30)25-19-7-8-24-26-19/h7-8,10-14H,9H2,1-6H3,(H2,24,25,26,30)/t14-/m0/s1
InChIKeyMPNZVQSQQNKTAR-AWEZNQCLSA-N
XLogP3.62
TPSA106.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-fluoro-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-4-methylpentan-2-yl]oxy-N-(1H-pyrazol-5-yl)benzamide with MolForge

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Related Compounds

5-fluoro-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-4-methylpentan-2-yl]oxy-N-pyrimidin-4-ylbenzamide
CID 134469947
5-fluoro-N-(2-hydroxypropyl)-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-4-methylpentan-2-yl]oxybenzamide
CID 134469972
5-fluoro-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-4-methylpentan-2-yl]oxy-N-[(2R)-1-oxopropan-2-yl]benzamide
CID 142335818
5-fluoro-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-pentan-2-yl]oxybenzoic acid
CID 134470009
N-(2,6-difluorophenyl)-5-fluoro-4-[3-(1-hydroxyethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzamide
CID 175381377
N-(2,6-difluorophenyl)-5-fluoro-4-[3-(1-hydroxyethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
CID 134470391
4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-hydroxyphenyl)-2-pentan-2-yloxybenzamide
CID 134470144
4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-N-(2-ethylphenyl)-5-fluoro-2-[(2S)-pentan-2-yl]oxybenzamide
CID 134470329
4-[3-[1-(1-ethoxyethoxy)ethyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-pentan-3-yl-2-[(2S)-pentan-2-yl]oxybenzamide
CID 134469869
4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-methoxyphenyl)-2-pentan-2-yloxybenzamide
CID 134470052
5-fluoro-4-[3-[(1S)-1-hydroxyethyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]-N-(2-methoxy-4-methyl-3-pyridinyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
CID 134469882
5-fluoro-N-(2-fluoro-6-methylphenyl)-4-[3-(hydroxymethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-pentan-2-yloxybenzamide
CID 155338593

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-4-methylpentan-2-yl]oxy-N-(1H-pyrazol-5-yl)benzamide?
The IUPAC name of 5-fluoro-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-4-methylpentan-2-yl]oxy-N-(1H-pyrazol-5-yl)benzamide (CID 134470075) is 5-fluoro-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-4-methylpentan-2-yl]oxy-N-(1H-pyrazol-5-yl)benzamide.
What is the SMILES notation for 5-fluoro-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-4-methylpentan-2-yl]oxy-N-(1H-pyrazol-5-yl)benzamide?
The canonical SMILES for 5-fluoro-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-4-methylpentan-2-yl]oxy-N-(1H-pyrazol-5-yl)benzamide is CC(C)C[C@H](C)Oc1cc(-n2nc(C(C)C)n(C)c2=O)c(F)cc1C(=O)Nc1ccn[nH]1.
What is the InChIKey of 5-fluoro-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-4-methylpentan-2-yl]oxy-N-(1H-pyrazol-5-yl)benzamide?
The InChIKey is MPNZVQSQQNKTAR-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H29FN6O3/c1-12(2)9-14(5)32-18-11-17(29-22(31)28(6)20(27-29)13(3)4)16(23)10-15(18)21(30)25-19-7-8-24-26-19/h7-8,10-14H,9H2,1-6H3,(H2,24,25,26,30)/t14-/m0/s1.
What are the key properties of 5-fluoro-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-4-methylpentan-2-yl]oxy-N-(1H-pyrazol-5-yl)benzamide?
5-fluoro-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-4-methylpentan-2-yl]oxy-N-(1H-pyrazol-5-yl)benzamide has a molecular weight of 444.51 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-4-methylpentan-2-yl]oxy-N-(1H-pyrazol-5-yl)benzamide is sourced from PubChem (CID 134470075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).