N-[1-(2-chloro-5-fluorophenyl)-6-(hydroxymethyl)-3-oxo-2,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C22H15ClF5N3O3 — CID 166482676

IUPACN-[1-(2-chloro-5-fluorophenyl)-6-(hydroxymethyl)-3-oxo-2,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESO=C1Cn2c(CO)cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c2C(c2cc(F)ccc2Cl)N1
InChIInChI=1S/C22H15ClF5N3O3/c23-16-2-1-12(24)6-15(16)19-20-17(7-14(9-32)31(20)8-18(33)30-19)29-21(34)10-3-11(22(26,27)28)5-13(25)4-10/h1-7,19,32H,8-9H2,(H,29,34)(H,30,33)
InChIKeyPLUOCSOAWXXRRE-UHFFFAOYSA-N
MW499.82 g/mol
LogP4.40
Rot. Bonds4

About N-[1-(2-chloro-5-fluorophenyl)-6-(hydroxymethyl)-3-oxo-2,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[1-(2-chloro-5-fluorophenyl)-6-(hydroxymethyl)-3-oxo-2,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 166482676) has the molecular formula C22H15ClF5N3O3 and a molecular weight of 499.82 g/mol. Its IUPAC name is N-[1-(2-chloro-5-fluorophenyl)-6-(hydroxymethyl)-3-oxo-2,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-(2-chloro-5-fluorophenyl)-6-(hydroxymethyl)-3-oxo-2,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]-3-fluoro-5-(trifluoromethyl)benzamide
PubChem CID166482676
Molecular FormulaC22H15ClF5N3O3
Molecular Weight499.82 g/mol
Exact Mass499.07
IUPAC NameN-[1-(2-chloro-5-fluorophenyl)-6-(hydroxymethyl)-3-oxo-2,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESO=C1Cn2c(CO)cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c2C(c2cc(F)ccc2Cl)N1
InChIInChI=1S/C22H15ClF5N3O3/c23-16-2-1-12(24)6-15(16)19-20-17(7-14(9-32)31(20)8-18(33)30-19)29-21(34)10-3-11(22(26,27)28)5-13(25)4-10/h1-7,19,32H,8-9H2,(H,29,34)(H,30,33)
InChIKeyPLUOCSOAWXXRRE-UHFFFAOYSA-N
XLogP4.40
TPSA83.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.82
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-chloro-5-fluorophenyl)-8-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-3-oxo-N-(pyridin-4-ylmethyl)-2,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxamide
CID 166482402
(8S)-8-(2-chloro-5-fluorophenyl)-1-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazine-3-carboxylic acid
CID 166482151
1-(2-chloro-5-fluorophenyl)-8-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-[(4-methylmorpholin-2-yl)methyl]-3-oxo-2,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxamide
CID 166482616
N-[1-(2-chloro-5-fluorophenyl)-6-formyl-3-oxo-2,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]-3-fluoro-5-(trifluoromethyl)benzamide;(Z)-3-[2-(methylamino)ethylimino]prop-1-en-1-amine
CID 166482710
N-[8-(2-chloro-5-fluorophenyl)-6-oxo-3-(1H-pyrazol-5-yl)-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176593649
N-[(8R)-8-(2-chloro-5-fluorophenyl)-3-(N'-methylcarbamimidoyl)-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 166483002
(8S)-8-(2-chloro-5-fluorophenyl)-1-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-oxo-N-[(3R)-oxolan-3-yl]-7,8-dihydro-5H-imidazo[1,5-a]pyrazine-3-carboxamide
CID 166482552
N-[7-(2-chloro-5-fluorophenyl)-4-(2,2-difluoroethyl)-2,9-dioxo-1,3,7,8-tetrahydropyrrolo[3,4-f]quinoxalin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 175994790
(8S)-8-(2-chloro-5-fluorophenyl)-1-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-N-methyl-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazine-3-carboxamide;oxane
CID 166482310
N-[(6S)-6-(2-chloro-5-fluorophenyl)-1,3-diethyl-2,8-dioxo-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 177200941
N-[5-(2-chloro-5-fluorophenyl)-3-oxo-4-azatricyclo[7.6.0.02,6]pentadeca-1,6,8-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 170750966
N-[7-(2-chloro-5-fluorophenyl)-2,9-dioxo-3,4,7,8-tetrahydro-1H-pyrrolo[3,4-h]quinolin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 174313731

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chloro-5-fluorophenyl)-6-(hydroxymethyl)-3-oxo-2,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-(2-chloro-5-fluorophenyl)-6-(hydroxymethyl)-3-oxo-2,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 166482676) is N-[1-(2-chloro-5-fluorophenyl)-6-(hydroxymethyl)-3-oxo-2,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]-3-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-(2-chloro-5-fluorophenyl)-6-(hydroxymethyl)-3-oxo-2,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-(2-chloro-5-fluorophenyl)-6-(hydroxymethyl)-3-oxo-2,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]-3-fluoro-5-(trifluoromethyl)benzamide is O=C1Cn2c(CO)cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c2C(c2cc(F)ccc2Cl)N1.
What is the InChIKey of N-[1-(2-chloro-5-fluorophenyl)-6-(hydroxymethyl)-3-oxo-2,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is PLUOCSOAWXXRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF5N3O3/c23-16-2-1-12(24)6-15(16)19-20-17(7-14(9-32)31(20)8-18(33)30-19)29-21(34)10-3-11(22(26,27)28)5-13(25)4-10/h1-7,19,32H,8-9H2,(H,29,34)(H,30,33).
What are the key properties of N-[1-(2-chloro-5-fluorophenyl)-6-(hydroxymethyl)-3-oxo-2,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
N-[1-(2-chloro-5-fluorophenyl)-6-(hydroxymethyl)-3-oxo-2,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 499.82 g/mol, XLogP of 4.40, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chloro-5-fluorophenyl)-6-(hydroxymethyl)-3-oxo-2,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 166482676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).