N-[1-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide

C25H29FN4O2 — CID 55578660

IUPACN-[1-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC(C(=O)NC(C)c1cnn(-c2ccc(F)cc2)c1C)C(C)C
InChIInChI=1S/C25H29FN4O2/c1-15(2)23(29-24(31)21-9-7-6-8-16(21)3)25(32)28-17(4)22-14-27-30(18(22)5)20-12-10-19(26)11-13-20/h6-15,17,23H,1-5H3,(H,28,32)(H,29,31)
InChIKeyBTHHHHDOFOJKSS-UHFFFAOYSA-N
MW436.53 g/mol
LogP4.26
Rot. Bonds7

About N-[1-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide

N-[1-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide (PubChem CID 55578660) has the molecular formula C25H29FN4O2 and a molecular weight of 436.53 g/mol. Its IUPAC name is N-[1-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[1-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
PubChem CID55578660
Molecular FormulaC25H29FN4O2
Molecular Weight436.53 g/mol
Exact Mass436.23
IUPAC NameN-[1-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC(C(=O)NC(C)c1cnn(-c2ccc(F)cc2)c1C)C(C)C
InChIInChI=1S/C25H29FN4O2/c1-15(2)23(29-24(31)21-9-7-6-8-16(21)3)25(32)28-17(4)22-14-27-30(18(22)5)20-12-10-19(26)11-13-20/h6-15,17,23H,1-5H3,(H,28,32)(H,29,31)
InChIKeyBTHHHHDOFOJKSS-UHFFFAOYSA-N
XLogP4.26
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,6-difluoro-N-[1-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55591864
(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
N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-1-methyl-2-oxoquinoline-4-carboxamide
CID 55761547
2-(diethylamino)-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-2-phenylacetamide
CID 56549901
(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
N-[(2S)-1-[[(1S)-1-(2,5-dimethylphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 51709372
N-[(2S)-1-[[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 51937950
N-[1-[1-(2,4-difluorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 51150373
6-chloro-N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]pyridine-3-carboxamide
CID 134034869
N-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 55578970

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide?
The IUPAC name of N-[1-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide (CID 55578660) is N-[1-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide.
What is the SMILES notation for N-[1-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide?
The canonical SMILES for N-[1-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide is Cc1ccccc1C(=O)NC(C(=O)NC(C)c1cnn(-c2ccc(F)cc2)c1C)C(C)C.
What is the InChIKey of N-[1-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide?
The InChIKey is BTHHHHDOFOJKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O2/c1-15(2)23(29-24(31)21-9-7-6-8-16(21)3)25(32)28-17(4)22-14-27-30(18(22)5)20-12-10-19(26)11-13-20/h6-15,17,23H,1-5H3,(H,28,32)(H,29,31).
What are the key properties of N-[1-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide?
N-[1-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide has a molecular weight of 436.53 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide is sourced from PubChem (CID 55578660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).