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

C28H25ClF5N5O4 — CID 166482616

IUPAC1-(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
SMILESCN1CCOC(CNC(=O)c2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3n2CC(=O)NC3c2cc(F)ccc2Cl)C1
InChIInChI=1S/C28H25ClF5N5O4/c1-38-4-5-43-18(12-38)11-35-27(42)22-10-21(36-26(41)14-6-15(28(32,33)34)8-17(31)7-14)25-24(37-23(40)13-39(22)25)19-9-16(30)2-3-20(19)29/h2-3,6-10,18,24H,4-5,11-13H2,1H3,(H,35,42)(H,36,41)(H,37,40)
InChIKeyDFGRVSANEXLDSA-UHFFFAOYSA-N
MW625.98 g/mol
LogP3.97
Rot. Bonds6

About 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

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 (PubChem CID 166482616) has the molecular formula C28H25ClF5N5O4 and a molecular weight of 625.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID166482616
Molecular FormulaC28H25ClF5N5O4
Molecular Weight625.98 g/mol
Exact Mass625.15
IUPAC Name1-(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
SMILESCN1CCOC(CNC(=O)c2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3n2CC(=O)NC3c2cc(F)ccc2Cl)C1
InChIInChI=1S/C28H25ClF5N5O4/c1-38-4-5-43-18(12-38)11-35-27(42)22-10-21(36-26(41)14-6-15(28(32,33)34)8-17(31)7-14)25-24(37-23(40)13-39(22)25)19-9-16(30)2-3-20(19)29/h2-3,6-10,18,24H,4-5,11-13H2,1H3,(H,35,42)(H,36,41)(H,37,40)
InChIKeyDFGRVSANEXLDSA-UHFFFAOYSA-N
XLogP3.97
TPSA104.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.98
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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
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
(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
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
(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-[(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-[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-[6-(2-chloro-5-fluorophenyl)-1-methyl-3-(oxetan-3-ylmethyl)-2,8-dioxo-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 177201058
N-[4-(2-chloro-5-fluorophenyl)-7-(1-methylpyrazol-4-yl)-2-oxo-3,4-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 170564620
N-[3-(2-chloro-5-fluorophenyl)-7-methyl-1,6-dioxo-2,3-dihydropyrrolo[3,4-f]isoquinolin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 170750035
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCOC(CNC(=O)c2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3n2CC(=O)NC3c2cc(F)ccc2Cl)C1.
What is the InChIKey of 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?
The InChIKey is DFGRVSANEXLDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF5N5O4/c1-38-4-5-43-18(12-38)11-35-27(42)22-10-21(36-26(41)14-6-15(28(32,33)34)8-17(31)7-14)25-24(37-23(40)13-39(22)25)19-9-16(30)2-3-20(19)29/h2-3,6-10,18,24H,4-5,11-13H2,1H3,(H,35,42)(H,36,41)(H,37,40).
What are the key properties of 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?
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 has a molecular weight of 625.98 g/mol, XLogP of 3.97, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166482616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).