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

C26H28FN3O2 — CID 146521953

IUPAC4-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid
SMILESCc1cc(-n2c(C(C)C)c(C3CCC(C(=O)O)CC3)c3cc4[nH]ncc4cc32)ccc1F
InChIInChI=1S/C26H28FN3O2/c1-14(2)25-24(16-4-6-17(7-5-16)26(31)32)20-12-22-18(13-28-29-22)11-23(20)30(25)19-8-9-21(27)15(3)10-19/h8-14,16-17H,4-7H2,1-3H3,(H,28,29)(H,31,32)
InChIKeyYHGVIAGQWUAAML-UHFFFAOYSA-N
MW433.53 g/mol
LogP6.44
Rot. Bonds4

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

4-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid (PubChem CID 146521953) has the molecular formula C26H28FN3O2 and a molecular weight of 433.53 g/mol. Its IUPAC name is 4-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid
PubChem CID146521953
Molecular FormulaC26H28FN3O2
Molecular Weight433.53 g/mol
Exact Mass433.22
IUPAC Name4-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid
SMILESCc1cc(-n2c(C(C)C)c(C3CCC(C(=O)O)CC3)c3cc4[nH]ncc4cc32)ccc1F
InChIInChI=1S/C26H28FN3O2/c1-14(2)25-24(16-4-6-17(7-5-16)26(31)32)20-12-22-18(13-28-29-22)11-23(20)30(25)19-8-9-21(27)15(3)10-19/h8-14,16-17H,4-7H2,1-3H3,(H,28,29)(H,31,32)
InChIKeyYHGVIAGQWUAAML-UHFFFAOYSA-N
XLogP6.44
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.53
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid (CID 146521953) is 4-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid is Cc1cc(-n2c(C(C)C)c(C3CCC(C(=O)O)CC3)c3cc4[nH]ncc4cc32)ccc1F.
What is the InChIKey of 4-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid?
The InChIKey is YHGVIAGQWUAAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O2/c1-14(2)25-24(16-4-6-17(7-5-16)26(31)32)20-12-22-18(13-28-29-22)11-23(20)30(25)19-8-9-21(27)15(3)10-19/h8-14,16-17H,4-7H2,1-3H3,(H,28,29)(H,31,32).
What are the key properties of 4-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid?
4-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid has a molecular weight of 433.53 g/mol, XLogP of 6.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 146521953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).