2-fluoro-N-[3-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]-1-phenylethyl]sulfanylphenyl]benzamide

C30H23FN4O3S — CID 18913049

IUPAC2-fluoro-N-[3-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]-1-phenylethyl]sulfanylphenyl]benzamide
SMILESO=C(Nc1cccc(SC(C(=O)NC2=NN(c3ccccc3)C(=O)C2)c2ccccc2)c1)c1ccccc1F
InChIInChI=1S/C30H23FN4O3S/c31-25-17-8-7-16-24(25)29(37)32-21-12-9-15-23(18-21)39-28(20-10-3-1-4-11-20)30(38)33-26-19-27(36)35(34-26)22-13-5-2-6-14-22/h1-18,28H,19H2,(H,32,37)(H,33,34,38)
InChIKeyYOHUHXJNDPLALO-UHFFFAOYSA-N
MW538.60 g/mol
LogP5.78
Rot. Bonds7

About 2-fluoro-N-[3-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]-1-phenylethyl]sulfanylphenyl]benzamide

2-fluoro-N-[3-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]-1-phenylethyl]sulfanylphenyl]benzamide (PubChem CID 18913049) has the molecular formula C30H23FN4O3S and a molecular weight of 538.60 g/mol. Its IUPAC name is 2-fluoro-N-[3-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]-1-phenylethyl]sulfanylphenyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[3-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]-1-phenylethyl]sulfanylphenyl]benzamide
PubChem CID18913049
Molecular FormulaC30H23FN4O3S
Molecular Weight538.60 g/mol
Exact Mass538.15
IUPAC Name2-fluoro-N-[3-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]-1-phenylethyl]sulfanylphenyl]benzamide
SMILESO=C(Nc1cccc(SC(C(=O)NC2=NN(c3ccccc3)C(=O)C2)c2ccccc2)c1)c1ccccc1F
InChIInChI=1S/C30H23FN4O3S/c31-25-17-8-7-16-24(25)29(37)32-21-12-9-15-23(18-21)39-28(20-10-3-1-4-11-20)30(38)33-26-19-27(36)35(34-26)22-13-5-2-6-14-22/h1-18,28H,19H2,(H,32,37)(H,33,34,38)
InChIKeyYOHUHXJNDPLALO-UHFFFAOYSA-N
XLogP5.78
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.60
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_5_B(4)', 'substructure': 'N/A'}

Analyze 2-fluoro-N-[3-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]-1-phenylethyl]sulfanylphenyl]benzamide with MolForge

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Related Compounds

N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19319221
N-[3-[2-(4-carbamoylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide
CID 18904090
2-fluoro-N-[3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18913046
2-fluoro-N-[3-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18904068
N-[3-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide
CID 18904038
2-fluoro-N-[3-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]benzamide
CID 18899768
3-[[2-[4-[(2-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
CID 23100077
N-[(Z)-3-oxo-3-[3-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]-1-phenylethyl]sulfanylanilino]-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19321381
2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)-2-phenylacetamide
CID 21169947
N-[3-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide
CID 18904059
2-fluoro-N-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylphenyl]benzamide
CID 23095078
N-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide
CID 18904055

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[3-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]-1-phenylethyl]sulfanylphenyl]benzamide?
The IUPAC name of 2-fluoro-N-[3-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]-1-phenylethyl]sulfanylphenyl]benzamide (CID 18913049) is 2-fluoro-N-[3-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]-1-phenylethyl]sulfanylphenyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[3-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]-1-phenylethyl]sulfanylphenyl]benzamide?
The canonical SMILES for 2-fluoro-N-[3-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]-1-phenylethyl]sulfanylphenyl]benzamide is O=C(Nc1cccc(SC(C(=O)NC2=NN(c3ccccc3)C(=O)C2)c2ccccc2)c1)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-[3-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]-1-phenylethyl]sulfanylphenyl]benzamide?
The InChIKey is YOHUHXJNDPLALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23FN4O3S/c31-25-17-8-7-16-24(25)29(37)32-21-12-9-15-23(18-21)39-28(20-10-3-1-4-11-20)30(38)33-26-19-27(36)35(34-26)22-13-5-2-6-14-22/h1-18,28H,19H2,(H,32,37)(H,33,34,38).
What are the key properties of 2-fluoro-N-[3-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]-1-phenylethyl]sulfanylphenyl]benzamide?
2-fluoro-N-[3-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]-1-phenylethyl]sulfanylphenyl]benzamide has a molecular weight of 538.60 g/mol, XLogP of 5.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[3-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]-1-phenylethyl]sulfanylphenyl]benzamide is sourced from PubChem (CID 18913049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).