4-[6-[1-(cyanomethyl)cyclobutyl]-8-fluoro-5-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid

C29H22F2N4O3 — CID 155285187

IUPAC4-[6-[1-(cyanomethyl)cyclobutyl]-8-fluoro-5-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESCOc1cc(F)cc(-n2c(C3(CC#N)CCC3)c(-c3ccc(C(=O)O)cc3)c3c(F)c4[nH]ncc4cc32)c1
InChIInChI=1S/C29H22F2N4O3/c1-38-21-13-19(30)12-20(14-21)35-22-11-18-15-33-34-26(18)25(31)24(22)23(16-3-5-17(6-4-16)28(36)37)27(35)29(9-10-32)7-2-8-29/h3-6,11-15H,2,7-9H2,1H3,(H,33,34)(H,36,37)
InChIKeyZUQYYBYWRIEZIM-UHFFFAOYSA-N
MW512.52 g/mol
LogP6.49
Rot. Bonds6

About 4-[6-[1-(cyanomethyl)cyclobutyl]-8-fluoro-5-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid

4-[6-[1-(cyanomethyl)cyclobutyl]-8-fluoro-5-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (PubChem CID 155285187) has the molecular formula C29H22F2N4O3 and a molecular weight of 512.52 g/mol. Its IUPAC name is 4-[6-[1-(cyanomethyl)cyclobutyl]-8-fluoro-5-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-[1-(cyanomethyl)cyclobutyl]-8-fluoro-5-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
PubChem CID155285187
Molecular FormulaC29H22F2N4O3
Molecular Weight512.52 g/mol
Exact Mass512.17
IUPAC Name4-[6-[1-(cyanomethyl)cyclobutyl]-8-fluoro-5-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESCOc1cc(F)cc(-n2c(C3(CC#N)CCC3)c(-c3ccc(C(=O)O)cc3)c3c(F)c4[nH]ncc4cc32)c1
InChIInChI=1S/C29H22F2N4O3/c1-38-21-13-19(30)12-20(14-21)35-22-11-18-15-33-34-26(18)25(31)24(22)23(16-3-5-17(6-4-16)28(36)37)27(35)29(9-10-32)7-2-8-29/h3-6,11-15H,2,7-9H2,1H3,(H,33,34)(H,36,37)
InChIKeyZUQYYBYWRIEZIM-UHFFFAOYSA-N
XLogP6.49
TPSA103.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.52
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[1-(cyanomethyl)cyclobutyl]-8-fluoro-5-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The IUPAC name of 4-[6-[1-(cyanomethyl)cyclobutyl]-8-fluoro-5-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (CID 155285187) is 4-[6-[1-(cyanomethyl)cyclobutyl]-8-fluoro-5-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.
What is the SMILES notation for 4-[6-[1-(cyanomethyl)cyclobutyl]-8-fluoro-5-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The canonical SMILES for 4-[6-[1-(cyanomethyl)cyclobutyl]-8-fluoro-5-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is COc1cc(F)cc(-n2c(C3(CC#N)CCC3)c(-c3ccc(C(=O)O)cc3)c3c(F)c4[nH]ncc4cc32)c1.
What is the InChIKey of 4-[6-[1-(cyanomethyl)cyclobutyl]-8-fluoro-5-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The InChIKey is ZUQYYBYWRIEZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F2N4O3/c1-38-21-13-19(30)12-20(14-21)35-22-11-18-15-33-34-26(18)25(31)24(22)23(16-3-5-17(6-4-16)28(36)37)27(35)29(9-10-32)7-2-8-29/h3-6,11-15H,2,7-9H2,1H3,(H,33,34)(H,36,37).
What are the key properties of 4-[6-[1-(cyanomethyl)cyclobutyl]-8-fluoro-5-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
4-[6-[1-(cyanomethyl)cyclobutyl]-8-fluoro-5-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid has a molecular weight of 512.52 g/mol, XLogP of 6.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[1-(cyanomethyl)cyclobutyl]-8-fluoro-5-(3-fluoro-5-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is sourced from PubChem (CID 155285187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).