N-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]-3-fluoro-N-(furan-2-ylmethyl)benzamide

C29H23FN4O3 — CID 1060752

IUPACN-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]-3-fluoro-N-(furan-2-ylmethyl)benzamide
SMILESO=C(CN(Cc1ccco1)C(=O)c1cccc(F)c1)Nc1cc(-c2ccccc2)nn1-c1ccccc1
InChIInChI=1S/C29H23FN4O3/c30-23-12-7-11-22(17-23)29(36)33(19-25-15-8-16-37-25)20-28(35)31-27-18-26(21-9-3-1-4-10-21)32-34(27)24-13-5-2-6-14-24/h1-18H,19-20H2,(H,31,35)
InChIKeyYRBIXCAGCKENOA-UHFFFAOYSA-N
MW494.53 g/mol
LogP5.55
Rot. Bonds8

About N-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]-3-fluoro-N-(furan-2-ylmethyl)benzamide

N-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]-3-fluoro-N-(furan-2-ylmethyl)benzamide (PubChem CID 1060752) has the molecular formula C29H23FN4O3 and a molecular weight of 494.53 g/mol. Its IUPAC name is N-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]-3-fluoro-N-(furan-2-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]-3-fluoro-N-(furan-2-ylmethyl)benzamide
PubChem CID1060752
Molecular FormulaC29H23FN4O3
Molecular Weight494.53 g/mol
Exact Mass494.18
IUPAC NameN-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]-3-fluoro-N-(furan-2-ylmethyl)benzamide
SMILESO=C(CN(Cc1ccco1)C(=O)c1cccc(F)c1)Nc1cc(-c2ccccc2)nn1-c1ccccc1
InChIInChI=1S/C29H23FN4O3/c30-23-12-7-11-22(17-23)29(36)33(19-25-15-8-16-37-25)20-28(35)31-27-18-26(21-9-3-1-4-10-21)32-34(27)24-13-5-2-6-14-24/h1-18H,19-20H2,(H,31,35)
InChIKeyYRBIXCAGCKENOA-UHFFFAOYSA-N
XLogP5.55
TPSA80.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.53
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]-2-[4-(morpholin-4-ylmethyl)phenyl]acetamide
CID 44454568
2-[4-[(dimethylamino)methyl]phenyl]-N-[6-(3,5-dimethylpyrazol-1-yl)-2-(5-methylfuran-2-yl)pyrimidin-4-yl]acetamide
CID 44454569
N-(2-furylmethyl)-5-[(4-methylbenzoyl)amino]-1-phenyl-1H-pyrazole-4-carboxamide
CID 1037536
{4-[2-(3-Fluoro-phenyl)-5,6-dimethyl-pyrazolo[1,5-a]pyrimidin-7-yl]-piperazin-1-yl}-furan-2-yl-methanone
CID 1434724
1-(furan-2-ylmethyl)-3-(2-oxo-4-piperidin-4-yl-1H-pyrimido[1,2-b]indazol-10-yl)urea
CID 137066487
N-(2-furylmethyl)-7-methyl-5-phenylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 807565
N-Furan-2-ylmethyl-2-(4-oxo-1-p-tolyl-1,4-dihydro-pyrazolo[3,4-d]pyrimidin-5-yl)-acetamide
CID 646968
{4-[2-(3-Fluoro-phenyl)-5-methyl-pyrazolo[1,5-a]pyrimidin-7-yl]-piperazin-1-yl}-furan-2-yl-methanone
CID 648347
5-p-Tolyl-7-trifluoromethyl-4,5,6,7-tetrahydro-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (furan-2-ylmethyl)-amide
CID 649030
5-(2-furoylamino)-N-(4-methylphenyl)-1-phenyl-1H-pyrazole-4-carboxamide
CID 653788
2-(3-fluorophenyl)-N-(furan-2-ylmethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-amine
CID 1441736
N-(furan-2-ylmethyl)-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 2125675

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]-3-fluoro-N-(furan-2-ylmethyl)benzamide?
The IUPAC name of N-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]-3-fluoro-N-(furan-2-ylmethyl)benzamide (CID 1060752) is N-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]-3-fluoro-N-(furan-2-ylmethyl)benzamide.
What is the SMILES notation for N-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]-3-fluoro-N-(furan-2-ylmethyl)benzamide?
The canonical SMILES for N-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]-3-fluoro-N-(furan-2-ylmethyl)benzamide is O=C(CN(Cc1ccco1)C(=O)c1cccc(F)c1)Nc1cc(-c2ccccc2)nn1-c1ccccc1.
What is the InChIKey of N-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]-3-fluoro-N-(furan-2-ylmethyl)benzamide?
The InChIKey is YRBIXCAGCKENOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FN4O3/c30-23-12-7-11-22(17-23)29(36)33(19-25-15-8-16-37-25)20-28(35)31-27-18-26(21-9-3-1-4-10-21)32-34(27)24-13-5-2-6-14-24/h1-18H,19-20H2,(H,31,35).
What are the key properties of N-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]-3-fluoro-N-(furan-2-ylmethyl)benzamide?
N-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]-3-fluoro-N-(furan-2-ylmethyl)benzamide has a molecular weight of 494.53 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]-3-fluoro-N-(furan-2-ylmethyl)benzamide is sourced from PubChem (CID 1060752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).