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

C25H26FN3O2 — CID 146522067

IUPAC4-[5-(4-fluorophenyl)-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)cc1
InChIInChI=1S/C25H26FN3O2/c1-14(2)24-23(15-3-5-16(6-4-15)25(30)31)20-12-21-17(13-27-28-21)11-22(20)29(24)19-9-7-18(26)8-10-19/h7-16H,3-6H2,1-2H3,(H,27,28)(H,30,31)
InChIKeyUSOAORWWHLCKAN-UHFFFAOYSA-N
MW419.50 g/mol
LogP6.13
Rot. Bonds4

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

4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid (PubChem CID 146522067) has the molecular formula C25H26FN3O2 and a molecular weight of 419.50 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid
PubChem CID146522067
Molecular FormulaC25H26FN3O2
Molecular Weight419.50 g/mol
Exact Mass419.20
IUPAC Name4-[5-(4-fluorophenyl)-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)cc1
InChIInChI=1S/C25H26FN3O2/c1-14(2)24-23(15-3-5-16(6-4-15)25(30)31)20-12-21-17(13-27-28-21)11-22(20)29(24)19-9-7-18(26)8-10-19/h7-16H,3-6H2,1-2H3,(H,27,28)(H,30,31)
InChIKeyUSOAORWWHLCKAN-UHFFFAOYSA-N
XLogP6.13
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.50
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-9-carboxylate
CID 155151781
7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine-9-carboxylic acid
CID 164617273
N-(9-Ethyl-9H-carbazol-3-yl)-3-(5-(2-fluorophenyl)-1H-pyrazol-3-yl)propanamide
CID 25034073
3-fluoro-5-[[6-(2-methyl-1H-indazol-6-yl)indol-1-yl]methyl]benzoic acid
CID 146000638
1-benzyl-N-(1H-indazol-5-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 117073633
4-(1-(4-fluorophenyl)-1H-indazol-6-yl)butanoic acid
CID 86722322
2-[4-fluoro-7-[4-[(4-fluorocyclohepta-1,3,5-trien-1-yl)methyl]-1H-pyrazol-5-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
CID 91550688
2-(3-Fluoro-2-methylphenyl)-4-(1-methylindazol-6-yl)cyclopent-3-ene-1-carboxylic acid
CID 117603651
4-(4-(6-fluoro-1H-indol-3-yl)-1H-pyrazol-1-yl)cyclohexane carboxylic acid
CID 118064827
2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethanamine
CID 139336548
3-[4-[3-[4-phenyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]indol-1-yl]propanoic acid
CID 141318671
4-[4-[3-[4-phenyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]indol-1-yl]butanoic acid
CID 141318675

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid (CID 146522067) is 4-[5-(4-fluorophenyl)-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-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[5-(4-fluorophenyl)-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)cc1.
What is the InChIKey of 4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid?
The InChIKey is USOAORWWHLCKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O2/c1-14(2)24-23(15-3-5-16(6-4-15)25(30)31)20-12-21-17(13-27-28-21)11-22(20)29(24)19-9-7-18(26)8-10-19/h7-16H,3-6H2,1-2H3,(H,27,28)(H,30,31).
What are the key properties of 4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid?
4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid has a molecular weight of 419.50 g/mol, XLogP of 6.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 146522067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).