N-[6-(2-chloro-5-fluorophenyl)-2-ethyl-8-oxo-6,7-dihydropyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C25H16ClF5N4O2 — CID 170750557

IUPACN-[6-(2-chloro-5-fluorophenyl)-2-ethyl-8-oxo-6,7-dihydropyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESCCn1cc2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c(c2n1)C(=O)NC3c1cc(F)ccc1Cl
InChIInChI=1S/C25H16ClF5N4O2/c1-2-35-10-12-7-18(32-23(36)11-5-13(25(29,30)31)8-15(28)6-11)19-20(21(12)34-35)24(37)33-22(19)16-9-14(27)3-4-17(16)26/h3-10,22H,2H2,1H3,(H,32,36)(H,33,37)
InChIKeyYFZLTMRXXLVLHP-UHFFFAOYSA-N
MW534.87 g/mol
LogP6.09
Rot. Bonds4

About N-[6-(2-chloro-5-fluorophenyl)-2-ethyl-8-oxo-6,7-dihydropyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[6-(2-chloro-5-fluorophenyl)-2-ethyl-8-oxo-6,7-dihydropyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 170750557) has the molecular formula C25H16ClF5N4O2 and a molecular weight of 534.87 g/mol. Its IUPAC name is N-[6-(2-chloro-5-fluorophenyl)-2-ethyl-8-oxo-6,7-dihydropyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[6-(2-chloro-5-fluorophenyl)-2-ethyl-8-oxo-6,7-dihydropyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
PubChem CID170750557
Molecular FormulaC25H16ClF5N4O2
Molecular Weight534.87 g/mol
Exact Mass534.09
IUPAC NameN-[6-(2-chloro-5-fluorophenyl)-2-ethyl-8-oxo-6,7-dihydropyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESCCn1cc2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c(c2n1)C(=O)NC3c1cc(F)ccc1Cl
InChIInChI=1S/C25H16ClF5N4O2/c1-2-35-10-12-7-18(32-23(36)11-5-13(25(29,30)31)8-15(28)6-11)19-20(21(12)34-35)24(37)33-22(19)16-9-14(27)3-4-17(16)26/h3-10,22H,2H2,1H3,(H,32,36)(H,33,37)
InChIKeyYFZLTMRXXLVLHP-UHFFFAOYSA-N
XLogP6.09
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.87
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-[6-(2-chloro-5-fluorophenyl)-3-formyl-2-methyl-8-oxo-6,7-dihydropyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 170750006
N-[2-acetamido-6-(2-chloro-5-fluorophenyl)-8-oxo-6,7-dihydropyrrolo[3,4-e][1,3]benzothiazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 170750277
N-[7-chloro-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydrobenzo[e]isoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 170750022
N-[6-(2-chloro-5-fluorophenyl)-3-cyclopropyl-1-(fluoromethyl)-2,8-dioxo-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 177200942
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-[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-[(6R)-6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-8-oxo-6,7-dihydropyrrolo[3,4-e]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 170750046
cadmium;N-[6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-8-oxo-6,7-dihydro-1H-pyrrolo[3,4-e]indazol-1-id-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 170750281
N-[5-(2-chloro-5-fluorophenyl)-7-oxo-5,6-dihydropyrrolo[3,4-b]pyridin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176619662
ethane;3-fluoro-N-[6-(5-fluoro-2-methylphenyl)-2-methyl-8-oxo-6,7-dihydro-3H-pyrrolo[3,4-e]benzimidazol-5-yl]-5-(trifluoromethyl)benzamide
CID 170750107
N-[6-(2-chloro-5-fluorophenyl)-2-methyl-8-oxo-3-(2,2,2-trifluoro-1-trimethylsilyloxyethyl)-6,7-dihydropyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176890518

Frequently Asked Questions

What is the IUPAC name of N-[6-(2-chloro-5-fluorophenyl)-2-ethyl-8-oxo-6,7-dihydropyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[6-(2-chloro-5-fluorophenyl)-2-ethyl-8-oxo-6,7-dihydropyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 170750557) is N-[6-(2-chloro-5-fluorophenyl)-2-ethyl-8-oxo-6,7-dihydropyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[6-(2-chloro-5-fluorophenyl)-2-ethyl-8-oxo-6,7-dihydropyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[6-(2-chloro-5-fluorophenyl)-2-ethyl-8-oxo-6,7-dihydropyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide is CCn1cc2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c(c2n1)C(=O)NC3c1cc(F)ccc1Cl.
What is the InChIKey of N-[6-(2-chloro-5-fluorophenyl)-2-ethyl-8-oxo-6,7-dihydropyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is YFZLTMRXXLVLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClF5N4O2/c1-2-35-10-12-7-18(32-23(36)11-5-13(25(29,30)31)8-15(28)6-11)19-20(21(12)34-35)24(37)33-22(19)16-9-14(27)3-4-17(16)26/h3-10,22H,2H2,1H3,(H,32,36)(H,33,37).
What are the key properties of N-[6-(2-chloro-5-fluorophenyl)-2-ethyl-8-oxo-6,7-dihydropyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
N-[6-(2-chloro-5-fluorophenyl)-2-ethyl-8-oxo-6,7-dihydropyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 534.87 g/mol, XLogP of 6.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-chloro-5-fluorophenyl)-2-ethyl-8-oxo-6,7-dihydropyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 170750557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).