N-[1-(2-chloro-5-fluorophenyl)-6-(methylcarbamoyl)-3-oxo-2,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]-7-fluoro-1,2-benzothiazole-3-carboxamide

C23H16ClF2N5O3S — CID 166482140

IUPACN-[1-(2-chloro-5-fluorophenyl)-6-(methylcarbamoyl)-3-oxo-2,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]-7-fluoro-1,2-benzothiazole-3-carboxamide
SMILESCNC(=O)c1cc(NC(=O)c2nsc3c(F)cccc23)c2n1CC(=O)NC2c1cc(F)ccc1Cl
InChIInChI=1S/C23H16ClF2N5O3S/c1-27-22(33)16-8-15(28-23(34)19-11-3-2-4-14(26)21(11)35-30-19)20-18(29-17(32)9-31(16)20)12-7-10(25)5-6-13(12)24/h2-8,18H,9H2,1H3,(H,27,33)(H,28,34)(H,29,32)
InChIKeyVYVCXFSZUWOLQG-UHFFFAOYSA-N
MW515.93 g/mol
LogP3.86
Rot. Bonds4

About N-[1-(2-chloro-5-fluorophenyl)-6-(methylcarbamoyl)-3-oxo-2,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]-7-fluoro-1,2-benzothiazole-3-carboxamide

N-[1-(2-chloro-5-fluorophenyl)-6-(methylcarbamoyl)-3-oxo-2,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]-7-fluoro-1,2-benzothiazole-3-carboxamide (PubChem CID 166482140) has the molecular formula C23H16ClF2N5O3S and a molecular weight of 515.93 g/mol. Its IUPAC name is N-[1-(2-chloro-5-fluorophenyl)-6-(methylcarbamoyl)-3-oxo-2,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]-7-fluoro-1,2-benzothiazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(2-chloro-5-fluorophenyl)-6-(methylcarbamoyl)-3-oxo-2,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]-7-fluoro-1,2-benzothiazole-3-carboxamide
PubChem CID166482140
Molecular FormulaC23H16ClF2N5O3S
Molecular Weight515.93 g/mol
Exact Mass515.06
IUPAC NameN-[1-(2-chloro-5-fluorophenyl)-6-(methylcarbamoyl)-3-oxo-2,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]-7-fluoro-1,2-benzothiazole-3-carboxamide
SMILESCNC(=O)c1cc(NC(=O)c2nsc3c(F)cccc23)c2n1CC(=O)NC2c1cc(F)ccc1Cl
InChIInChI=1S/C23H16ClF2N5O3S/c1-27-22(33)16-8-15(28-23(34)19-11-3-2-4-14(26)21(11)35-30-19)20-18(29-17(32)9-31(16)20)12-7-10(25)5-6-13(12)24/h2-8,18H,9H2,1H3,(H,27,33)(H,28,34)(H,29,32)
InChIKeyVYVCXFSZUWOLQG-UHFFFAOYSA-N
XLogP3.86
TPSA105.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.93
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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-[8-(2-chloro-5-fluorophenyl)-3-formyl-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-5-fluoro-1,2-benzothiazole-3-carboxamide
CID 166482993
N-[8-(2-chloro-5-fluorophenyl)-3-[(1-methylpyrazol-4-yl)methylcarbamoyl]-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-1,2-benzothiazole-3-carboxamide
CID 166482167
N-[8-(2-chloro-5-fluorophenyl)-3-formyl-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-1,2-benzothiazole-3-carboxamide;N-methyl-1-(1,3-oxazol-2-yl)methanamine
CID 166482789
N-[8-(2-chloro-5-fluorophenyl)-3-[(6-methyl-3-pyridinyl)methylcarbamoyl]-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-1,2-benzothiazole-3-carboxamide
CID 166482338
N-[(8R)-8-(2-chloro-6-fluorophenyl)-3-(methylcarbamoyl)-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-1,2-benzothiazole-3-carboxamide
CID 166482895
N-[(8S)-8-(2-chloro-5-fluorophenyl)-3-[(1,1-dioxothian-4-yl)methylcarbamoyl]-6-oxo-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]-1,2-benzothiazole-3-carboxamide
CID 166482813
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
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-[(7R)-7-(2-chloro-5-fluorophenyl)-9-oxo-2,3,7,8-tetrahydro-[1,4]dioxino[2,3-e]isoindol-6-yl]-1,2-benzothiazole-3-carboxamide
CID 170750874
N-[3-(2-chloro-4,5-difluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1,2-benzothiazole-3-carboxamide
CID 166821545

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chloro-5-fluorophenyl)-6-(methylcarbamoyl)-3-oxo-2,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]-7-fluoro-1,2-benzothiazole-3-carboxamide?
The IUPAC name of N-[1-(2-chloro-5-fluorophenyl)-6-(methylcarbamoyl)-3-oxo-2,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]-7-fluoro-1,2-benzothiazole-3-carboxamide (CID 166482140) is N-[1-(2-chloro-5-fluorophenyl)-6-(methylcarbamoyl)-3-oxo-2,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]-7-fluoro-1,2-benzothiazole-3-carboxamide.
What is the SMILES notation for N-[1-(2-chloro-5-fluorophenyl)-6-(methylcarbamoyl)-3-oxo-2,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]-7-fluoro-1,2-benzothiazole-3-carboxamide?
The canonical SMILES for N-[1-(2-chloro-5-fluorophenyl)-6-(methylcarbamoyl)-3-oxo-2,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]-7-fluoro-1,2-benzothiazole-3-carboxamide is CNC(=O)c1cc(NC(=O)c2nsc3c(F)cccc23)c2n1CC(=O)NC2c1cc(F)ccc1Cl.
What is the InChIKey of N-[1-(2-chloro-5-fluorophenyl)-6-(methylcarbamoyl)-3-oxo-2,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]-7-fluoro-1,2-benzothiazole-3-carboxamide?
The InChIKey is VYVCXFSZUWOLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF2N5O3S/c1-27-22(33)16-8-15(28-23(34)19-11-3-2-4-14(26)21(11)35-30-19)20-18(29-17(32)9-31(16)20)12-7-10(25)5-6-13(12)24/h2-8,18H,9H2,1H3,(H,27,33)(H,28,34)(H,29,32).
What are the key properties of N-[1-(2-chloro-5-fluorophenyl)-6-(methylcarbamoyl)-3-oxo-2,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]-7-fluoro-1,2-benzothiazole-3-carboxamide?
N-[1-(2-chloro-5-fluorophenyl)-6-(methylcarbamoyl)-3-oxo-2,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]-7-fluoro-1,2-benzothiazole-3-carboxamide has a molecular weight of 515.93 g/mol, XLogP of 3.86, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chloro-5-fluorophenyl)-6-(methylcarbamoyl)-3-oxo-2,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-8-yl]-7-fluoro-1,2-benzothiazole-3-carboxamide is sourced from PubChem (CID 166482140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).