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

C27H27F2N3O3 — CID 146486367

IUPAC4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc4cn[nH]c4cc23)CC1
InChIInChI=1S/C27H27F2N3O3/c28-21-6-5-19(12-22(21)29)32-24-11-18-14-30-31-23(18)13-20(24)25(26(32)16-7-9-35-10-8-16)15-1-3-17(4-2-15)27(33)34/h5-6,11-17H,1-4,7-10H2,(H,30,31)(H,33,34)
InChIKeyOLWQOVUIEQPIIA-UHFFFAOYSA-N
MW479.53 g/mol
LogP6.04
Rot. Bonds4

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

4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid (PubChem CID 146486367) has the molecular formula C27H27F2N3O3 and a molecular weight of 479.53 g/mol. Its IUPAC name is 4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid
PubChem CID146486367
Molecular FormulaC27H27F2N3O3
Molecular Weight479.53 g/mol
Exact Mass479.20
IUPAC Name4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc4cn[nH]c4cc23)CC1
InChIInChI=1S/C27H27F2N3O3/c28-21-6-5-19(12-22(21)29)32-24-11-18-14-30-31-23(18)13-20(24)25(26(32)16-7-9-35-10-8-16)15-1-3-17(4-2-15)27(33)34/h5-6,11-17H,1-4,7-10H2,(H,30,31)(H,33,34)
InChIKeyOLWQOVUIEQPIIA-UHFFFAOYSA-N
XLogP6.04
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.53
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid (CID 146486367) is 4-[5-(3,4-difluorophenyl)-6-(oxan-4-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-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(c2c(C3CCOCC3)n(-c3ccc(F)c(F)c3)c3cc4cn[nH]c4cc23)CC1.
What is the InChIKey of 4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid?
The InChIKey is OLWQOVUIEQPIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N3O3/c28-21-6-5-19(12-22(21)29)32-24-11-18-14-30-31-23(18)13-20(24)25(26(32)16-7-9-35-10-8-16)15-1-3-17(4-2-15)27(33)34/h5-6,11-17H,1-4,7-10H2,(H,30,31)(H,33,34).
What are the key properties of 4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid?
4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid has a molecular weight of 479.53 g/mol, XLogP of 6.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 146486367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).