3-fluoro-N-[(2R,3S)-4-fluoro-3-methoxy-1-pyrazol-1-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide

C25H23F3N4O2 — CID 158648967

IUPAC3-fluoro-N-[(2R,3S)-4-fluoro-3-methoxy-1-pyrazol-1-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide
SMILESCO[C@H](CF)[C@@H](Cn1cccn1)NC(=O)c1cccc(F)c1C1=NCC(c2ccc(F)cc2)=C1
InChIInChI=1S/C25H23F3N4O2/c1-34-23(13-26)22(15-32-11-3-10-30-32)31-25(33)19-4-2-5-20(28)24(19)21-12-17(14-29-21)16-6-8-18(27)9-7-16/h2-12,22-23H,13-15H2,1H3,(H,31,33)/t22-,23-/m1/s1
InChIKeyIBHUVBMEFKKPKT-DHIUTWEWSA-N
MW468.48 g/mol
LogP3.83
Rot. Bonds9

About 3-fluoro-N-[(2R,3S)-4-fluoro-3-methoxy-1-pyrazol-1-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide

3-fluoro-N-[(2R,3S)-4-fluoro-3-methoxy-1-pyrazol-1-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide (PubChem CID 158648967) has the molecular formula C25H23F3N4O2 and a molecular weight of 468.48 g/mol. Its IUPAC name is 3-fluoro-N-[(2R,3S)-4-fluoro-3-methoxy-1-pyrazol-1-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[(2R,3S)-4-fluoro-3-methoxy-1-pyrazol-1-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide
PubChem CID158648967
Molecular FormulaC25H23F3N4O2
Molecular Weight468.48 g/mol
Exact Mass468.18
IUPAC Name3-fluoro-N-[(2R,3S)-4-fluoro-3-methoxy-1-pyrazol-1-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide
SMILESCO[C@H](CF)[C@@H](Cn1cccn1)NC(=O)c1cccc(F)c1C1=NCC(c2ccc(F)cc2)=C1
InChIInChI=1S/C25H23F3N4O2/c1-34-23(13-26)22(15-32-11-3-10-30-32)31-25(33)19-4-2-5-20(28)24(19)21-12-17(14-29-21)16-6-8-18(27)9-7-16/h2-12,22-23H,13-15H2,1H3,(H,31,33)/t22-,23-/m1/s1
InChIKeyIBHUVBMEFKKPKT-DHIUTWEWSA-N
XLogP3.83
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.48
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2s,4s)-N-Methyl-4-[[(2s,3r)-3-[(2-Methylpropan-2-Yl)oxy]-2-[[4-(Pyrazol-1-Ylmethyl)phenyl]carbonylamino]butanoyl]amino]-1-(Phenylcarbonyl)pyrrolidine-2-Carboxamide
CID 122391196
CID 155557232
CID 155557232
N-cyclohexyl-2-(3-fluoro-N-(2-pyrazol-1-ylacetyl)anilino)-2-(2-methylphenyl)acetamide
CID 68056678
N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-(2-methylpyrazol-3-yl)benzamide
CID 118408862
N-[2-(3-phenylpyrazol-1-yl)ethyl]benzamide
CID 118524377
Hu7691 free base
CID 135274950
N-cyclopentyl-4-[[4-(1-methylpyrazol-4-yl)-1-oxophthalazin-2-yl]methyl]benzamide
CID 145970874
2,6-difluoro-N-[(3S,4S)-4-(4-fluorophenyl)piperidin-3-yl]-4-(2-methylpyrazol-3-yl)benzamide;hydrochloride
CID 164610679
N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-(2-ethylpyrazol-3-yl)-2-fluorobenzamide;hydrochloride
CID 164614857
N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2,5-difluoro-4-(2-methylpyrazol-3-yl)benzamide;hydrochloride
CID 164617991
N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-3-fluoro-4-(2-methylpyrazol-3-yl)benzamide;hydrochloride
CID 164620169
N-[(3S,4S)-4-(3,5-difluorophenyl)piperidin-3-yl]-2-fluoro-4-(2-methylpyrazol-3-yl)benzamide;hydrochloride
CID 164621792

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(2R,3S)-4-fluoro-3-methoxy-1-pyrazol-1-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide?
The IUPAC name of 3-fluoro-N-[(2R,3S)-4-fluoro-3-methoxy-1-pyrazol-1-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide (CID 158648967) is 3-fluoro-N-[(2R,3S)-4-fluoro-3-methoxy-1-pyrazol-1-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide.
What is the SMILES notation for 3-fluoro-N-[(2R,3S)-4-fluoro-3-methoxy-1-pyrazol-1-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide?
The canonical SMILES for 3-fluoro-N-[(2R,3S)-4-fluoro-3-methoxy-1-pyrazol-1-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide is CO[C@H](CF)[C@@H](Cn1cccn1)NC(=O)c1cccc(F)c1C1=NCC(c2ccc(F)cc2)=C1.
What is the InChIKey of 3-fluoro-N-[(2R,3S)-4-fluoro-3-methoxy-1-pyrazol-1-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide?
The InChIKey is IBHUVBMEFKKPKT-DHIUTWEWSA-N. The full InChI is InChI=1S/C25H23F3N4O2/c1-34-23(13-26)22(15-32-11-3-10-30-32)31-25(33)19-4-2-5-20(28)24(19)21-12-17(14-29-21)16-6-8-18(27)9-7-16/h2-12,22-23H,13-15H2,1H3,(H,31,33)/t22-,23-/m1/s1.
What are the key properties of 3-fluoro-N-[(2R,3S)-4-fluoro-3-methoxy-1-pyrazol-1-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide?
3-fluoro-N-[(2R,3S)-4-fluoro-3-methoxy-1-pyrazol-1-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide has a molecular weight of 468.48 g/mol, XLogP of 3.83, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(2R,3S)-4-fluoro-3-methoxy-1-pyrazol-1-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide is sourced from PubChem (CID 158648967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).