(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

C27H25ClF5N5O4 — CID 166482310

IUPAC(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
SMILESC1CCOCC1.CNC(=O)c1nc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)c2n1CC(=O)N[C@H]2c1cc(F)ccc1Cl
InChIInChI=1S/C22H15ClF5N5O3.C5H10O/c1-29-21(36)19-31-18(32-20(35)9-4-10(22(26,27)28)6-12(25)5-9)17-16(30-15(34)8-33(17)19)13-7-11(24)2-3-14(13)23;1-2-4-6-5-3-1/h2-7,16H,8H2,1H3,(H,29,36)(H,30,34)(H,32,35);1-5H2/t16-;/m0./s1
InChIKeyWGICEDYMIWAHFP-NTISSMGPSA-N
MW613.97 g/mol
LogP4.85
Rot. Bonds4

About (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

(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 (PubChem CID 166482310) has the molecular formula C27H25ClF5N5O4 and a molecular weight of 613.97 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166482310
Molecular FormulaC27H25ClF5N5O4
Molecular Weight613.97 g/mol
Exact Mass613.15
IUPAC Name(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
SMILESC1CCOCC1.CNC(=O)c1nc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)c2n1CC(=O)N[C@H]2c1cc(F)ccc1Cl
InChIInChI=1S/C22H15ClF5N5O3.C5H10O/c1-29-21(36)19-31-18(32-20(35)9-4-10(22(26,27)28)6-12(25)5-9)17-16(30-15(34)8-33(17)19)13-7-11(24)2-3-14(13)23;1-2-4-6-5-3-1/h2-7,16H,8H2,1H3,(H,29,36)(H,30,34)(H,32,35);1-5H2/t16-;/m0./s1
InChIKeyWGICEDYMIWAHFP-NTISSMGPSA-N
XLogP4.85
TPSA114.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.97
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(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-[(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
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
(8S)-8-(2-chloro-5-fluorophenyl)-1-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-6-oxo-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]-7,8-dihydro-5H-imidazo[1,5-a]pyrazine-3-carboxamide
CID 166482741
N-[(8S)-8-(2-chloro-5-fluorophenyl)-3-(methylcarbamoyl)-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-6-fluoro-1,2-benzothiazole-3-carboxamide
CID 166482078
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
(4-nitrophenyl) N-[(8S)-8-(2-chloro-5-fluorophenyl)-3-(methylcarbamoyl)-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]carbamate
CID 166482273
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
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-[5-(2-chloro-5-fluorophenyl)-11-(morpholine-4-carbonyl)-3-oxo-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 169177714
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C1CCOCC1.CNC(=O)c1nc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)c2n1CC(=O)N[C@H]2c1cc(F)ccc1Cl.
What is the InChIKey of (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?
The InChIKey is WGICEDYMIWAHFP-NTISSMGPSA-N. The full InChI is InChI=1S/C22H15ClF5N5O3.C5H10O/c1-29-21(36)19-31-18(32-20(35)9-4-10(22(26,27)28)6-12(25)5-9)17-16(30-15(34)8-33(17)19)13-7-11(24)2-3-14(13)23;1-2-4-6-5-3-1/h2-7,16H,8H2,1H3,(H,29,36)(H,30,34)(H,32,35);1-5H2/t16-;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 613.97 g/mol, XLogP of 4.85, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 166482310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).