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

C23H22FN3O2 — CID 146486349

IUPAC1-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid
SMILESCC(C)c1c(CC2(C(=O)O)CC2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C23H22FN3O2/c1-13(2)21-18(11-23(7-8-23)22(28)29)17-10-19-14(12-25-26-19)9-20(17)27(21)16-5-3-15(24)4-6-16/h3-6,9-10,12-13H,7-8,11H2,1-2H3,(H,25,26)(H,28,29)
InChIKeyAUZMSXFIURMDNV-UHFFFAOYSA-N
MW391.45 g/mol
LogP5.18
Rot. Bonds5

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

1-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid (PubChem CID 146486349) has the molecular formula C23H22FN3O2 and a molecular weight of 391.45 g/mol. Its IUPAC name is 1-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid
PubChem CID146486349
Molecular FormulaC23H22FN3O2
Molecular Weight391.45 g/mol
Exact Mass391.17
IUPAC Name1-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid
SMILESCC(C)c1c(CC2(C(=O)O)CC2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C23H22FN3O2/c1-13(2)21-18(11-23(7-8-23)22(28)29)17-10-19-14(12-25-26-19)9-20(17)27(21)16-5-3-15(24)4-6-16/h3-6,9-10,12-13H,7-8,11H2,1-2H3,(H,25,26)(H,28,29)
InChIKeyAUZMSXFIURMDNV-UHFFFAOYSA-N
XLogP5.18
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.45
LogP ≤ 55.18
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
3-fluoro-5-[[6-(2-methyl-1H-indazol-6-yl)indol-1-yl]methyl]benzoic acid
CID 146000638
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-(4-Fluoro-1-(2-fluoro-4-(1-methyl-1H-pyrazol-4-yl)benzyl)-1H-indol-3-yl)acetic acid
CID 117977076
4-(4-(6-fluoro-1H-indol-3-yl)-1H-pyrazol-1-yl)cyclohexane carboxylic acid
CID 118064827
3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid
CID 146486204
3-[8-fluoro-5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid
CID 146486212
6-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid
CID 146486221
Tert-butyl 7-(2-ethoxycarbonylcyclopropyl)-5-(4-fluoro-3-methylphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate
CID 146486235
methyl 6-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylate
CID 146486238
6-[5-(4-fluorophenyl)-6-(oxolan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid
CID 146486239

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid (CID 146486349) is 1-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid is CC(C)c1c(CC2(C(=O)O)CC2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.
What is the InChIKey of 1-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is AUZMSXFIURMDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O2/c1-13(2)21-18(11-23(7-8-23)22(28)29)17-10-19-14(12-25-26-19)9-20(17)27(21)16-5-3-15(24)4-6-16/h3-6,9-10,12-13H,7-8,11H2,1-2H3,(H,25,26)(H,28,29).
What are the key properties of 1-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid?
1-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 391.45 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 146486349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).