2,6-difluoro-N-[1-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide

C24H25F3N4O2 — CID 55591864

IUPAC2,6-difluoro-N-[1-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCc1c(C(C)NC(=O)C(NC(=O)c2c(F)cccc2F)C(C)C)cnn1-c1ccc(F)cc1
InChIInChI=1S/C24H25F3N4O2/c1-13(2)22(30-23(32)21-19(26)6-5-7-20(21)27)24(33)29-14(3)18-12-28-31(15(18)4)17-10-8-16(25)9-11-17/h5-14,22H,1-4H3,(H,29,33)(H,30,32)
InChIKeyMNLFXOVTWLUGKF-UHFFFAOYSA-N
MW458.48 g/mol
LogP4.23
Rot. Bonds7

About 2,6-difluoro-N-[1-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide

2,6-difluoro-N-[1-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 55591864) has the molecular formula C24H25F3N4O2 and a molecular weight of 458.48 g/mol. Its IUPAC name is 2,6-difluoro-N-[1-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[1-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID55591864
Molecular FormulaC24H25F3N4O2
Molecular Weight458.48 g/mol
Exact Mass458.19
IUPAC Name2,6-difluoro-N-[1-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCc1c(C(C)NC(=O)C(NC(=O)c2c(F)cccc2F)C(C)C)cnn1-c1ccc(F)cc1
InChIInChI=1S/C24H25F3N4O2/c1-13(2)22(30-23(32)21-19(26)6-5-7-20(21)27)24(33)29-14(3)18-12-28-31(15(18)4)17-10-8-16(25)9-11-17/h5-14,22H,1-4H3,(H,29,33)(H,30,32)
InChIKeyMNLFXOVTWLUGKF-UHFFFAOYSA-N
XLogP4.23
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 55578660
(2S)-N-[2-[[(1R)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]-2-oxoethyl]-2-methylbutanamide
CID 52523485
(2S)-N-[2-[[(1S)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]-2-oxoethyl]-2-methylbutanamide
CID 52523483
2-(diethylamino)-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-2-phenylacetamide
CID 56549901
(2R)-2-[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-3-methylbutanoic acid
CID 119368921
2-[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-3-methylbutanoic acid
CID 119170322
3-(carbamoylamino)-N-[(1S)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]benzamide
CID 51938666
6-chloro-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]pyridine-3-carboxamide
CID 134034869
N-[1-[1-(2,4-dichlorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 55331452
1-[(1S)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-3-(oxan-4-yl)urea
CID 129370928
4-(carbamoylamino)-N-[(1R)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]benzamide
CID 51938669
N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-4-(trifluoromethoxy)benzamide
CID 55592880

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[1-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2,6-difluoro-N-[1-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide (CID 55591864) is 2,6-difluoro-N-[1-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[1-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[1-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide is Cc1c(C(C)NC(=O)C(NC(=O)c2c(F)cccc2F)C(C)C)cnn1-c1ccc(F)cc1.
What is the InChIKey of 2,6-difluoro-N-[1-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is MNLFXOVTWLUGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O2/c1-13(2)22(30-23(32)21-19(26)6-5-7-20(21)27)24(33)29-14(3)18-12-28-31(15(18)4)17-10-8-16(25)9-11-17/h5-14,22H,1-4H3,(H,29,33)(H,30,32).
What are the key properties of 2,6-difluoro-N-[1-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide?
2,6-difluoro-N-[1-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 458.48 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[1-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 55591864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).