4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclohexane-1-carboxylic acid

C29H31FN4O3 — CID 168754464

IUPAC4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclohexane-1-carboxylic acid
SMILESCOc1cc(-n2c(C(C)(C)CC#N)c(C3CCC(C)(C(=O)O)CC3)c3cc4[nH]ncc4cc32)ccc1F
InChIInChI=1S/C29H31FN4O3/c1-28(2,11-12-31)26-25(17-7-9-29(3,10-8-17)27(35)36)20-15-22-18(16-32-33-22)13-23(20)34(26)19-5-6-21(30)24(14-19)37-4/h5-6,13-17H,7-11H2,1-4H3,(H,32,33)(H,35,36)
InChIKeyUUXVKSNAGWPKIZ-UHFFFAOYSA-N
MW502.59 g/mol
LogP6.59
Rot. Bonds6

About 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclohexane-1-carboxylic acid

4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 168754464) has the molecular formula C29H31FN4O3 and a molecular weight of 502.59 g/mol. Its IUPAC name is 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclohexane-1-carboxylic acid
PubChem CID168754464
Molecular FormulaC29H31FN4O3
Molecular Weight502.59 g/mol
Exact Mass502.24
IUPAC Name4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclohexane-1-carboxylic acid
SMILESCOc1cc(-n2c(C(C)(C)CC#N)c(C3CCC(C)(C(=O)O)CC3)c3cc4[nH]ncc4cc32)ccc1F
InChIInChI=1S/C29H31FN4O3/c1-28(2,11-12-31)26-25(17-7-9-29(3,10-8-17)27(35)36)20-15-22-18(16-32-33-22)13-23(20)34(26)19-5-6-21(30)24(14-19)37-4/h5-6,13-17H,7-11H2,1-4H3,(H,32,33)(H,35,36)
InChIKeyUUXVKSNAGWPKIZ-UHFFFAOYSA-N
XLogP6.59
TPSA103.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.59
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclohexane-1-carboxylic acid (CID 168754464) is 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclohexane-1-carboxylic acid is COc1cc(-n2c(C(C)(C)CC#N)c(C3CCC(C)(C(=O)O)CC3)c3cc4[nH]ncc4cc32)ccc1F.
What is the InChIKey of 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclohexane-1-carboxylic acid?
The InChIKey is UUXVKSNAGWPKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O3/c1-28(2,11-12-31)26-25(17-7-9-29(3,10-8-17)27(35)36)20-15-22-18(16-32-33-22)13-23(20)34(26)19-5-6-21(30)24(14-19)37-4/h5-6,13-17H,7-11H2,1-4H3,(H,32,33)(H,35,36).
What are the key properties of 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclohexane-1-carboxylic acid?
4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 502.59 g/mol, XLogP of 6.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 168754464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).