4-[6-[1-(cyanomethyl)cyclobutyl]-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid

C29H23FN4O2 — CID 155285189

IUPAC4-[6-[1-(cyanomethyl)cyclobutyl]-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESCc1cc(-n2c(C3(CC#N)CCC3)c(-c3ccc(C(=O)O)cc3)c3cc4[nH]ncc4cc32)ccc1F
InChIInChI=1S/C29H23FN4O2/c1-17-13-21(7-8-23(17)30)34-25-14-20-16-32-33-24(20)15-22(25)26(18-3-5-19(6-4-18)28(35)36)27(34)29(11-12-31)9-2-10-29/h3-8,13-16H,2,9-11H2,1H3,(H,32,33)(H,35,36)
InChIKeyHDFOKXQRXYATJS-UHFFFAOYSA-N
MW478.53 g/mol
LogP6.65
Rot. Bonds5

About 4-[6-[1-(cyanomethyl)cyclobutyl]-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid

4-[6-[1-(cyanomethyl)cyclobutyl]-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (PubChem CID 155285189) has the molecular formula C29H23FN4O2 and a molecular weight of 478.53 g/mol. Its IUPAC name is 4-[6-[1-(cyanomethyl)cyclobutyl]-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-[1-(cyanomethyl)cyclobutyl]-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
PubChem CID155285189
Molecular FormulaC29H23FN4O2
Molecular Weight478.53 g/mol
Exact Mass478.18
IUPAC Name4-[6-[1-(cyanomethyl)cyclobutyl]-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESCc1cc(-n2c(C3(CC#N)CCC3)c(-c3ccc(C(=O)O)cc3)c3cc4[nH]ncc4cc32)ccc1F
InChIInChI=1S/C29H23FN4O2/c1-17-13-21(7-8-23(17)30)34-25-14-20-16-32-33-24(20)15-22(25)26(18-3-5-19(6-4-18)28(35)36)27(34)29(11-12-31)9-2-10-29/h3-8,13-16H,2,9-11H2,1H3,(H,32,33)(H,35,36)
InChIKeyHDFOKXQRXYATJS-UHFFFAOYSA-N
XLogP6.65
TPSA94.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.53
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

CID 145999003
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CID 146000084
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CID 155525776
CID 177935074
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CID 22479866
CID 22479866
CID 146000638
CID 146000638
CID 177935078
CID 177935078
CID 68023551
CID 68023551
CID 132075832
CID 132075832
CID 134341487
CID 134341487
CID 144813193
CID 144813193
CID 145393043
CID 145393043

Frequently Asked Questions

What is the IUPAC name of 4-[6-[1-(cyanomethyl)cyclobutyl]-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The IUPAC name of 4-[6-[1-(cyanomethyl)cyclobutyl]-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (CID 155285189) is 4-[6-[1-(cyanomethyl)cyclobutyl]-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.
What is the SMILES notation for 4-[6-[1-(cyanomethyl)cyclobutyl]-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The canonical SMILES for 4-[6-[1-(cyanomethyl)cyclobutyl]-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is Cc1cc(-n2c(C3(CC#N)CCC3)c(-c3ccc(C(=O)O)cc3)c3cc4[nH]ncc4cc32)ccc1F.
What is the InChIKey of 4-[6-[1-(cyanomethyl)cyclobutyl]-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The InChIKey is HDFOKXQRXYATJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FN4O2/c1-17-13-21(7-8-23(17)30)34-25-14-20-16-32-33-24(20)15-22(25)26(18-3-5-19(6-4-18)28(35)36)27(34)29(11-12-31)9-2-10-29/h3-8,13-16H,2,9-11H2,1H3,(H,32,33)(H,35,36).
What are the key properties of 4-[6-[1-(cyanomethyl)cyclobutyl]-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
4-[6-[1-(cyanomethyl)cyclobutyl]-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid has a molecular weight of 478.53 g/mol, XLogP of 6.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[1-(cyanomethyl)cyclobutyl]-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is sourced from PubChem (CID 155285189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).