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

C28H29FN4O3 — CID 166782395

IUPAC4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid
SMILESCOc1cc(-n2c(C(C)(C)CC#N)c(C3CCC(C(=O)O)CC3)c3cc4[nH]ncc4cc32)ccc1F
InChIInChI=1S/C28H29FN4O3/c1-28(2,10-11-30)26-25(16-4-6-17(7-5-16)27(34)35)20-14-22-18(15-31-32-22)12-23(20)33(26)19-8-9-21(29)24(13-19)36-3/h8-9,12-17H,4-7,10H2,1-3H3,(H,31,32)(H,34,35)
InChIKeyBISGVCHZIHFAPU-UHFFFAOYSA-N
MW488.56 g/mol
LogP6.20
Rot. Bonds6

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

4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid (PubChem CID 166782395) has the molecular formula C28H29FN4O3 and a molecular weight of 488.56 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]cyclohexane-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]cyclohexane-1-carboxylic acid
PubChem CID166782395
Molecular FormulaC28H29FN4O3
Molecular Weight488.56 g/mol
Exact Mass488.22
IUPAC Name4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid
SMILESCOc1cc(-n2c(C(C)(C)CC#N)c(C3CCC(C(=O)O)CC3)c3cc4[nH]ncc4cc32)ccc1F
InChIInChI=1S/C28H29FN4O3/c1-28(2,10-11-30)26-25(16-4-6-17(7-5-16)27(34)35)20-14-22-18(15-31-32-22)12-23(20)33(26)19-8-9-21(29)24(13-19)36-3/h8-9,12-17H,4-7,10H2,1-3H3,(H,31,32)(H,34,35)
InChIKeyBISGVCHZIHFAPU-UHFFFAOYSA-N
XLogP6.20
TPSA103.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.56
LogP ≤ 56.20
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]cyclohexane-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]cyclohexane-1-carboxylic acid (CID 166782395) is 4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-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]cyclohexane-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]cyclohexane-1-carboxylic acid is COc1cc(-n2c(C(C)(C)CC#N)c(C3CCC(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]cyclohexane-1-carboxylic acid?
The InChIKey is BISGVCHZIHFAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O3/c1-28(2,10-11-30)26-25(16-4-6-17(7-5-16)27(34)35)20-14-22-18(15-31-32-22)12-23(20)33(26)19-8-9-21(29)24(13-19)36-3/h8-9,12-17H,4-7,10H2,1-3H3,(H,31,32)(H,34,35).
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]cyclohexane-1-carboxylic acid?
4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid has a molecular weight of 488.56 g/mol, XLogP of 6.20, 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]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 166782395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).