N-[6-(2-chloro-5-fluorobenzoyl)-7-cyano-3-(3,3-difluoropropyl)-2-methylindazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C27H16ClF7N4O2 — CID 170750689

IUPACN-[6-(2-chloro-5-fluorobenzoyl)-7-cyano-3-(3,3-difluoropropyl)-2-methylindazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESCn1nc2c(C#N)c(C(=O)c3cc(F)ccc3Cl)c(NC(=O)c3cc(F)cc(C(F)(F)F)c3)cc2c1CCC(F)F
InChIInChI=1S/C27H16ClF7N4O2/c1-39-21(4-5-22(31)32)17-10-20(37-26(41)12-6-13(27(33,34)35)8-15(30)7-12)23(18(11-36)24(17)38-39)25(40)16-9-14(29)2-3-19(16)28/h2-3,6-10,22H,4-5H2,1H3,(H,37,41)
InChIKeyFKFLUXWNRSYCFT-UHFFFAOYSA-N
MW596.89 g/mol
LogP7.08
Rot. Bonds7

About N-[6-(2-chloro-5-fluorobenzoyl)-7-cyano-3-(3,3-difluoropropyl)-2-methylindazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[6-(2-chloro-5-fluorobenzoyl)-7-cyano-3-(3,3-difluoropropyl)-2-methylindazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 170750689) has the molecular formula C27H16ClF7N4O2 and a molecular weight of 596.89 g/mol. Its IUPAC name is N-[6-(2-chloro-5-fluorobenzoyl)-7-cyano-3-(3,3-difluoropropyl)-2-methylindazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[6-(2-chloro-5-fluorobenzoyl)-7-cyano-3-(3,3-difluoropropyl)-2-methylindazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
PubChem CID170750689
Molecular FormulaC27H16ClF7N4O2
Molecular Weight596.89 g/mol
Exact Mass596.09
IUPAC NameN-[6-(2-chloro-5-fluorobenzoyl)-7-cyano-3-(3,3-difluoropropyl)-2-methylindazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESCn1nc2c(C#N)c(C(=O)c3cc(F)ccc3Cl)c(NC(=O)c3cc(F)cc(C(F)(F)F)c3)cc2c1CCC(F)F
InChIInChI=1S/C27H16ClF7N4O2/c1-39-21(4-5-22(31)32)17-10-20(37-26(41)12-6-13(27(33,34)35)8-15(30)7-12)23(18(11-36)24(17)38-39)25(40)16-9-14(29)2-3-19(16)28/h2-3,6-10,22H,4-5H2,1H3,(H,37,41)
InChIKeyFKFLUXWNRSYCFT-UHFFFAOYSA-N
XLogP7.08
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.89
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[6-(2-chloro-5-fluorobenzoyl)-7-cyano-2-imino-1-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 177201930
N-[6-(2-chloro-5-fluorobenzoyl)-7-cyano-1-methyl-3-(oxetan-3-yl)-2-oxobenzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 177201025
tert-butyl N-[[4-(2-chloro-5-fluorobenzoyl)-3-cyano-5-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-2-methoxyphenyl]methyl]-N-(2,2-difluoroethyl)carbamate
CID 170750947
N-[8-(2-chloro-5-fluorobenzoyl)-9-cyano-5,10-dihydroimidazo[2,1-b]quinazolin-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 177201693
N-[7-(2-chloro-5-fluorobenzoyl)-8-cyano-2-oxo-4-(2,2,2-trifluoroethyl)-1-(2-trimethylsilylethoxymethyl)-3H-quinoxalin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 175994809
5-amino-6-(2-chloro-5-fluorobenzoyl)-3-ethenyl-2-methylindazole-7-carbonitrile
CID 170750331
N-[6-(2-chloro-5-fluorophenyl)-3-[(E)-2-ethoxyethenyl]-6-hydroxy-2-methyl-8-oxo-7H-pyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176890527
N-[6-(2-chloro-5-fluorophenyl)-8-hydroxy-2-methyl-3-(1,2,2,2-tetrafluoroethyl)-7,8-dihydro-6H-pyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 170750311
N-[3-bromo-6-(2-chloro-5-fluorophenyl)-6-hydroxy-2-methyl-8-oxo-7H-pyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 170750171
N-[6-(2-chloro-5-fluorophenyl)-6-hydroxy-2-methyl-3-methylsulfonyl-8-oxo-7H-pyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176890522
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-[7-chloro-4-(2-chloro-5-fluorophenoxy)-1-methyl-3-(methylamino)indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 170435202

Frequently Asked Questions

What is the IUPAC name of N-[6-(2-chloro-5-fluorobenzoyl)-7-cyano-3-(3,3-difluoropropyl)-2-methylindazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[6-(2-chloro-5-fluorobenzoyl)-7-cyano-3-(3,3-difluoropropyl)-2-methylindazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 170750689) is N-[6-(2-chloro-5-fluorobenzoyl)-7-cyano-3-(3,3-difluoropropyl)-2-methylindazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[6-(2-chloro-5-fluorobenzoyl)-7-cyano-3-(3,3-difluoropropyl)-2-methylindazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[6-(2-chloro-5-fluorobenzoyl)-7-cyano-3-(3,3-difluoropropyl)-2-methylindazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide is Cn1nc2c(C#N)c(C(=O)c3cc(F)ccc3Cl)c(NC(=O)c3cc(F)cc(C(F)(F)F)c3)cc2c1CCC(F)F.
What is the InChIKey of N-[6-(2-chloro-5-fluorobenzoyl)-7-cyano-3-(3,3-difluoropropyl)-2-methylindazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is FKFLUXWNRSYCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16ClF7N4O2/c1-39-21(4-5-22(31)32)17-10-20(37-26(41)12-6-13(27(33,34)35)8-15(30)7-12)23(18(11-36)24(17)38-39)25(40)16-9-14(29)2-3-19(16)28/h2-3,6-10,22H,4-5H2,1H3,(H,37,41).
What are the key properties of N-[6-(2-chloro-5-fluorobenzoyl)-7-cyano-3-(3,3-difluoropropyl)-2-methylindazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
N-[6-(2-chloro-5-fluorobenzoyl)-7-cyano-3-(3,3-difluoropropyl)-2-methylindazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 596.89 g/mol, XLogP of 7.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-chloro-5-fluorobenzoyl)-7-cyano-3-(3,3-difluoropropyl)-2-methylindazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 170750689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).