4-[5-(4-fluorophenyl)-1-methyl-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(2-methyl-4-pyridinyl)-6-(oxan-4-yl)-1H-pyrrolo[3,2-f]indazol-7-yl]benzamide;4-[5-(2-methyl-4-pyridinyl)-6-(oxan-4-yl)-1H-pyrrolo[3,2-f]indazol-7-yl]-N-(5-oxopyrrolidin-3-yl)benzamide

C86H79FN14O8 — CID 158816015

IUPAC4-[5-(4-fluorophenyl)-1-methyl-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(2-methyl-4-pyridinyl)-6-(oxan-4-yl)-1H-pyrrolo[3,2-f]indazol-7-yl]benzamide;4-[5-(2-methyl-4-pyridinyl)-6-(oxan-4-yl)-1H-pyrrolo[3,2-f]indazol-7-yl]-N-(5-oxopyrrolidin-3-yl)benzamide
SMILESCc1cc(-c2c(C3CCOCC3)n(-c3ccc(C(=O)NC4CNC(=O)C4)cc3)c3cc4[nH]ncc4cc23)ccn1.Cc1cc(-c2c(C3CCOCC3)n(-c3ccc(C(N)=O)cc3)c3cc4[nH]ncc4cc23)ccn1.Cn1ncc2cc3c(cc21)c(-c1ccc(C(=O)O)cc1)c(C1CCOCC1)n3-c1ccc(F)cc1
InChIInChI=1S/C31H30N6O3.C28H24FN3O3.C27H25N5O2/c1-18-12-21(6-9-32-18)29-25-13-22-16-34-36-26(22)15-27(25)37(30(29)19-7-10-40-11-8-19)24-4-2-20(3-5-24)31(39)35-23-14-28(38)33-17-23;1-31-24-15-23-25(14-20(24)16-30-31)32(22-8-6-21(29)7-9-22)27(18-10-12-35-13-11-18)26(23)17-2-4-19(5-3-17)28(33)34;1-16-12-19(6-9-29-16)25-22-13-20-15-30-31-23(20)14-24(22)32(26(25)17-7-10-34-11-8-17)21-4-2-18(3-5-21)27(28)33/h2-6,9,12-13,15-16,19,23H,7-8,10-11,14,17H2,1H3,(H,33,38)(H,34,36)(H,35,39);2-9,14-16,18H,10-13H2,1H3,(H,33,34);2-6,9,12-15,17H,7-8,10-11H2,1H3,(H2,28,33)(H,30,31)
InChIKeyIVGVAZPXKGDCMZ-UHFFFAOYSA-N
MW1455.67 g/mol
LogP15.18
Rot. Bonds13

About 4-[5-(4-fluorophenyl)-1-methyl-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(2-methyl-4-pyridinyl)-6-(oxan-4-yl)-1H-pyrrolo[3,2-f]indazol-7-yl]benzamide;4-[5-(2-methyl-4-pyridinyl)-6-(oxan-4-yl)-1H-pyrrolo[3,2-f]indazol-7-yl]-N-(5-oxopyrrolidin-3-yl)benzamide

4-[5-(4-fluorophenyl)-1-methyl-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(2-methyl-4-pyridinyl)-6-(oxan-4-yl)-1H-pyrrolo[3,2-f]indazol-7-yl]benzamide;4-[5-(2-methyl-4-pyridinyl)-6-(oxan-4-yl)-1H-pyrrolo[3,2-f]indazol-7-yl]-N-(5-oxopyrrolidin-3-yl)benzamide (PubChem CID 158816015) has the molecular formula C86H79FN14O8 and a molecular weight of 1455.67 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-1-methyl-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(2-methyl-4-pyridinyl)-6-(oxan-4-yl)-1H-pyrrolo[3,2-f]indazol-7-yl]benzamide;4-[5-(2-methyl-4-pyridinyl)-6-(oxan-4-yl)-1H-pyrrolo[3,2-f]indazol-7-yl]-N-(5-oxopyrrolidin-3-yl)benzamide.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-1-methyl-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(2-methyl-4-pyridinyl)-6-(oxan-4-yl)-1H-pyrrolo[3,2-f]indazol-7-yl]benzamide;4-[5-(2-methyl-4-pyridinyl)-6-(oxan-4-yl)-1H-pyrrolo[3,2-f]indazol-7-yl]-N-(5-oxopyrrolidin-3-yl)benzamide
PubChem CID158816015
Molecular FormulaC86H79FN14O8
Molecular Weight1455.67 g/mol
Exact Mass1454.62
IUPAC Name4-[5-(4-fluorophenyl)-1-methyl-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(2-methyl-4-pyridinyl)-6-(oxan-4-yl)-1H-pyrrolo[3,2-f]indazol-7-yl]benzamide;4-[5-(2-methyl-4-pyridinyl)-6-(oxan-4-yl)-1H-pyrrolo[3,2-f]indazol-7-yl]-N-(5-oxopyrrolidin-3-yl)benzamide
SMILESCc1cc(-c2c(C3CCOCC3)n(-c3ccc(C(=O)NC4CNC(=O)C4)cc3)c3cc4[nH]ncc4cc23)ccn1.Cc1cc(-c2c(C3CCOCC3)n(-c3ccc(C(N)=O)cc3)c3cc4[nH]ncc4cc23)ccn1.Cn1ncc2cc3c(cc21)c(-c1ccc(C(=O)O)cc1)c(C1CCOCC1)n3-c1ccc(F)cc1
InChIInChI=1S/C31H30N6O3.C28H24FN3O3.C27H25N5O2/c1-18-12-21(6-9-32-18)29-25-13-22-16-34-36-26(22)15-27(25)37(30(29)19-7-10-40-11-8-19)24-4-2-20(3-5-24)31(39)35-23-14-28(38)33-17-23;1-31-24-15-23-25(14-20(24)16-30-31)32(22-8-6-21(29)7-9-22)27(18-10-12-35-13-11-18)26(23)17-2-4-19(5-3-17)28(33)34;1-16-12-19(6-9-29-16)25-22-13-20-15-30-31-23(20)14-24(22)32(26(25)17-7-10-34-11-8-17)21-4-2-18(3-5-21)27(28)33/h2-6,9,12-13,15-16,19,23H,7-8,10-11,14,17H2,1H3,(H,33,38)(H,34,36)(H,35,39);2-9,14-16,18H,10-13H2,1H3,(H,33,34);2-6,9,12-15,17H,7-8,10-11H2,1H3,(H2,28,33)(H,30,31)
InChIKeyIVGVAZPXKGDCMZ-UHFFFAOYSA-N
XLogP15.18
TPSA282.03 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms109
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001455.67
LogP ≤ 515.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Analyze 4-[5-(4-fluorophenyl)-1-methyl-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(2-methyl-4-pyridinyl)-6-(oxan-4-yl)-1H-pyrrolo[3,2-f]indazol-7-yl]benzamide;4-[5-(2-methyl-4-pyridinyl)-6-(oxan-4-yl)-1H-pyrrolo[3,2-f]indazol-7-yl]-N-(5-oxopyrrolidin-3-yl)benzamide with MolForge

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Related Compounds

1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2,3-dihydroindole-5-carboxamide;1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]indole-5-carboxamide;1-[[4-(5-methyl-1H-pyrazol-3-yl)phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide;1-[[4-(5-oxopyrrolidin-2-yl)phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide;1-[(4-propan-2-ylphenyl)methyl]indole-5-carboxamide
CID 157651286
N-(4-acetylphenyl)-2,5-dimethyl-1-(2-piperidin-1-ylethyl)pyrrole-3-carboxamide;1-(1-azabicyclo[2.2.2]octan-3-yl)-2,5-dimethyl-N-[4-methyl-3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-[1-[2-(dimethylamino)-2-oxoethyl]pyrrol-3-yl]indole-6-carboxylic acid;1-[2-(dimethylamino)ethyl]-N-(2-fluoro-4-methylphenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 158162396
3-[[1-(4,4-difluorocyclohexyl)-5-methylindazol-3-yl]methyl]pyridine-4-carboxylic acid;3-[[5-methyl-1-(oxan-3-yl)indazol-3-yl]methyl]pyridine-4-carboxylic acid;3-[[5-methyl-1-(oxan-4-yl)indazol-3-yl]methyl]pyridine-4-carboxylic acid;3-[[5-methyl-1-[(3R)-pyrrolidin-3-yl]indazol-3-yl]methyl]pyridine-4-carboxylic acid;3-[[1-(oxolan-3-yl)-4,5,6,7-tetrahydroindazol-3-yl]methyl]pyridine-4-carboxylic acid
CID 160064903
(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4-hydroxy-3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-1-yl]pentan-2-one;tert-butyl 3-[3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-1H-indol-5-yl]propanoate;tert-butyl N-[[3-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]amino]-2-oxoethyl]-1H-indol-6-yl]methyl]carbamate;5-[2-[(1S)-1-[[2-(5,7-difluoro-1H-indol-3-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[6-(trifluoromethyl)-3H-indol-1-ium-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide
CID 161066889
3-[[5-fluoro-1-[2-(4-methylmorpholin-2-yl)ethyl]indazol-3-yl]methyl]pyridine-4-carboxylic acid;3-[[5-fluoro-1-(2-morpholin-4-ylethyl)indazol-3-yl]methyl]pyridine-4-carboxylic acid;3-[(5-methyl-1-propylindol-3-yl)methyl]pyridine-4-carboxylic acid;3-[[5-methyl-1-[(3S)-pyrrolidin-3-yl]indazol-3-yl]methyl]pyridine-4-carboxylic acid;3-[[5-methyl-1-(3,3,3-trifluoropropyl)indol-3-yl]methyl]pyridine-4-carboxylic acid
CID 161116090
2-fluoro-4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methylbenzoic acid;2-[3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-4-methylphenyl]acetic acid;5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-(trifluoromethyl)benzoic acid
CID 161149682
3-[(1-Benzyl-5-methylindazol-3-yl)methyl]pyridine-4-carboxylic acid;3-[(1-butan-2-yl-5-methylindazol-3-yl)methyl]pyridine-4-carboxylic acid;3-[[1-[2-[2-(dimethylamino)ethoxy]ethyl]-5-fluoroindazol-3-yl]methyl]pyridine-4-carboxylic acid;3-[[1-[5-(dimethylamino)pentyl]-5-fluoroindazol-3-yl]methyl]pyridine-4-carboxylic acid;3-[[5-methyl-1-(2-methylpropyl)indazol-3-yl]methyl]pyridine-4-carboxylic acid;3-[[5-methyl-1-(2,2,2-trifluoroethyl)indazol-3-yl]methyl]pyridine-4-carboxylic acid
CID 161539534
N-cyano-3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-methylindazol-3-yl]methyl]pyridine-4-carboxamide;N-cyano-3-[[5-fluoro-1-[2-(3-fluoro-3-methylpyrrolidin-1-yl)ethyl]indazol-3-yl]methyl]pyridine-4-carboxamide;3-[[1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-methylindazol-3-yl]methyl]pyridine-4-carboxylic acid;3-[[5-fluoro-1-[2-(3-fluoro-3-methylpyrrolidin-1-yl)ethyl]indazol-3-yl]methyl]pyridine-4-carboxylic acid
CID 161624921
bis(methyl 2-hydroxy-3-[C-phenyl-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-1H-indole-6-carboxylate);propan-2-yl 2-hydroxy-3-[N-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
CID 157135799
4-[1-(4-fluorophenyl)-2-[1-(hydroxymethyl)cyclobutyl]-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[5-(4-fluorophenyl)-6-(1-hydroxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]phenyl]imidazolidine-2,4-dione
CID 157140594
2-fluoro-5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[8-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;5-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylpyridine-2-carboxylic acid
CID 157201183
3-[C-(4-fluorophenyl)-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-2-hydroxy-1H-indole-6-carboxylic acid;2-hydroxy-3-[N-[2-[2-(4-methylpiperazin-1-yl)acetyl]-1,3-dihydroisoindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylic acid;2-hydroxy-3-[C-phenyl-N-[2-(2-piperidin-1-ylacetyl)-1,3-dihydroisoindol-5-yl]carbonimidoyl]-1H-indole-6-carboxylic acid
CID 157283261

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)-1-methyl-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(2-methyl-4-pyridinyl)-6-(oxan-4-yl)-1H-pyrrolo[3,2-f]indazol-7-yl]benzamide;4-[5-(2-methyl-4-pyridinyl)-6-(oxan-4-yl)-1H-pyrrolo[3,2-f]indazol-7-yl]-N-(5-oxopyrrolidin-3-yl)benzamide?
The IUPAC name of 4-[5-(4-fluorophenyl)-1-methyl-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(2-methyl-4-pyridinyl)-6-(oxan-4-yl)-1H-pyrrolo[3,2-f]indazol-7-yl]benzamide;4-[5-(2-methyl-4-pyridinyl)-6-(oxan-4-yl)-1H-pyrrolo[3,2-f]indazol-7-yl]-N-(5-oxopyrrolidin-3-yl)benzamide (CID 158816015) is 4-[5-(4-fluorophenyl)-1-methyl-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(2-methyl-4-pyridinyl)-6-(oxan-4-yl)-1H-pyrrolo[3,2-f]indazol-7-yl]benzamide;4-[5-(2-methyl-4-pyridinyl)-6-(oxan-4-yl)-1H-pyrrolo[3,2-f]indazol-7-yl]-N-(5-oxopyrrolidin-3-yl)benzamide.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-1-methyl-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(2-methyl-4-pyridinyl)-6-(oxan-4-yl)-1H-pyrrolo[3,2-f]indazol-7-yl]benzamide;4-[5-(2-methyl-4-pyridinyl)-6-(oxan-4-yl)-1H-pyrrolo[3,2-f]indazol-7-yl]-N-(5-oxopyrrolidin-3-yl)benzamide?
The canonical SMILES for 4-[5-(4-fluorophenyl)-1-methyl-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(2-methyl-4-pyridinyl)-6-(oxan-4-yl)-1H-pyrrolo[3,2-f]indazol-7-yl]benzamide;4-[5-(2-methyl-4-pyridinyl)-6-(oxan-4-yl)-1H-pyrrolo[3,2-f]indazol-7-yl]-N-(5-oxopyrrolidin-3-yl)benzamide is Cc1cc(-c2c(C3CCOCC3)n(-c3ccc(C(=O)NC4CNC(=O)C4)cc3)c3cc4[nH]ncc4cc23)ccn1.Cc1cc(-c2c(C3CCOCC3)n(-c3ccc(C(N)=O)cc3)c3cc4[nH]ncc4cc23)ccn1.Cn1ncc2cc3c(cc21)c(-c1ccc(C(=O)O)cc1)c(C1CCOCC1)n3-c1ccc(F)cc1.
What is the InChIKey of 4-[5-(4-fluorophenyl)-1-methyl-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(2-methyl-4-pyridinyl)-6-(oxan-4-yl)-1H-pyrrolo[3,2-f]indazol-7-yl]benzamide;4-[5-(2-methyl-4-pyridinyl)-6-(oxan-4-yl)-1H-pyrrolo[3,2-f]indazol-7-yl]-N-(5-oxopyrrolidin-3-yl)benzamide?
The InChIKey is IVGVAZPXKGDCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N6O3.C28H24FN3O3.C27H25N5O2/c1-18-12-21(6-9-32-18)29-25-13-22-16-34-36-26(22)15-27(25)37(30(29)19-7-10-40-11-8-19)24-4-2-20(3-5-24)31(39)35-23-14-28(38)33-17-23;1-31-24-15-23-25(14-20(24)16-30-31)32(22-8-6-21(29)7-9-22)27(18-10-12-35-13-11-18)26(23)17-2-4-19(5-3-17)28(33)34;1-16-12-19(6-9-29-16)25-22-13-20-15-30-31-23(20)14-24(22)32(26(25)17-7-10-34-11-8-17)21-4-2-18(3-5-21)27(28)33/h2-6,9,12-13,15-16,19,23H,7-8,10-11,14,17H2,1H3,(H,33,38)(H,34,36)(H,35,39);2-9,14-16,18H,10-13H2,1H3,(H,33,34);2-6,9,12-15,17H,7-8,10-11H2,1H3,(H2,28,33)(H,30,31).
What are the key properties of 4-[5-(4-fluorophenyl)-1-methyl-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(2-methyl-4-pyridinyl)-6-(oxan-4-yl)-1H-pyrrolo[3,2-f]indazol-7-yl]benzamide;4-[5-(2-methyl-4-pyridinyl)-6-(oxan-4-yl)-1H-pyrrolo[3,2-f]indazol-7-yl]-N-(5-oxopyrrolidin-3-yl)benzamide?
4-[5-(4-fluorophenyl)-1-methyl-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(2-methyl-4-pyridinyl)-6-(oxan-4-yl)-1H-pyrrolo[3,2-f]indazol-7-yl]benzamide;4-[5-(2-methyl-4-pyridinyl)-6-(oxan-4-yl)-1H-pyrrolo[3,2-f]indazol-7-yl]-N-(5-oxopyrrolidin-3-yl)benzamide has a molecular weight of 1455.67 g/mol, XLogP of 15.18, 13 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluorophenyl)-1-methyl-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid;4-[5-(2-methyl-4-pyridinyl)-6-(oxan-4-yl)-1H-pyrrolo[3,2-f]indazol-7-yl]benzamide;4-[5-(2-methyl-4-pyridinyl)-6-(oxan-4-yl)-1H-pyrrolo[3,2-f]indazol-7-yl]-N-(5-oxopyrrolidin-3-yl)benzamide is sourced from PubChem (CID 158816015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).