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

C25H25F2N3O2 — CID 166558767

IUPAC4-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid
SMILESCC(C)c1c(C2CCC(C(=O)O)CC2)c2cc3[nH]ncc3cc2n1-c1ccc(F)c(F)c1
InChIInChI=1S/C25H25F2N3O2/c1-13(2)24-23(14-3-5-15(6-4-14)25(31)32)18-11-21-16(12-28-29-21)9-22(18)30(24)17-7-8-19(26)20(27)10-17/h7-15H,3-6H2,1-2H3,(H,28,29)(H,31,32)
InChIKeyOKGSPXBNRSHVEF-UHFFFAOYSA-N
MW437.49 g/mol
LogP6.27
Rot. Bonds4

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

4-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid (PubChem CID 166558767) has the molecular formula C25H25F2N3O2 and a molecular weight of 437.49 g/mol. Its IUPAC name is 4-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid
PubChem CID166558767
Molecular FormulaC25H25F2N3O2
Molecular Weight437.49 g/mol
Exact Mass437.19
IUPAC Name4-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid
SMILESCC(C)c1c(C2CCC(C(=O)O)CC2)c2cc3[nH]ncc3cc2n1-c1ccc(F)c(F)c1
InChIInChI=1S/C25H25F2N3O2/c1-13(2)24-23(14-3-5-15(6-4-14)25(31)32)18-11-21-16(12-28-29-21)9-22(18)30(24)17-7-8-19(26)20(27)10-17/h7-15H,3-6H2,1-2H3,(H,28,29)(H,31,32)
InChIKeyOKGSPXBNRSHVEF-UHFFFAOYSA-N
XLogP6.27
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.49
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid (CID 166558767) is 4-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid is CC(C)c1c(C2CCC(C(=O)O)CC2)c2cc3[nH]ncc3cc2n1-c1ccc(F)c(F)c1.
What is the InChIKey of 4-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid?
The InChIKey is OKGSPXBNRSHVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N3O2/c1-13(2)24-23(14-3-5-15(6-4-14)25(31)32)18-11-21-16(12-28-29-21)9-22(18)30(24)17-7-8-19(26)20(27)10-17/h7-15H,3-6H2,1-2H3,(H,28,29)(H,31,32).
What are the key properties of 4-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid?
4-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid has a molecular weight of 437.49 g/mol, XLogP of 6.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 166558767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).