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

C24H24FN3O2 — CID 146486317

IUPAC1-[[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(-n2c(C(C)C)c(CC3(C(=O)O)CC3)c3cc4[nH]ncc4cc32)ccc1F
InChIInChI=1S/C24H24FN3O2/c1-13(2)22-18(11-24(6-7-24)23(29)30)17-10-20-15(12-26-27-20)9-21(17)28(22)16-4-5-19(25)14(3)8-16/h4-5,8-10,12-13H,6-7,11H2,1-3H3,(H,26,27)(H,29,30)
InChIKeyRAHGGHYMUDWDKS-UHFFFAOYSA-N
MW405.47 g/mol
LogP5.49
Rot. Bonds5

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

1-[[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid (PubChem CID 146486317) has the molecular formula C24H24FN3O2 and a molecular weight of 405.47 g/mol. Its IUPAC name is 1-[[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid
PubChem CID146486317
Molecular FormulaC24H24FN3O2
Molecular Weight405.47 g/mol
Exact Mass405.19
IUPAC Name1-[[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(-n2c(C(C)C)c(CC3(C(=O)O)CC3)c3cc4[nH]ncc4cc32)ccc1F
InChIInChI=1S/C24H24FN3O2/c1-13(2)22-18(11-24(6-7-24)23(29)30)17-10-20-15(12-26-27-20)9-21(17)28(22)16-4-5-19(25)14(3)8-16/h4-5,8-10,12-13H,6-7,11H2,1-3H3,(H,26,27)(H,29,30)
InChIKeyRAHGGHYMUDWDKS-UHFFFAOYSA-N
XLogP5.49
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.47
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid (CID 146486317) is 1-[[5-(4-fluoro-3-methylphenyl)-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-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid is Cc1cc(-n2c(C(C)C)c(CC3(C(=O)O)CC3)c3cc4[nH]ncc4cc32)ccc1F.
What is the InChIKey of 1-[[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is RAHGGHYMUDWDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O2/c1-13(2)22-18(11-24(6-7-24)23(29)30)17-10-20-15(12-26-27-20)9-21(17)28(22)16-4-5-19(25)14(3)8-16/h4-5,8-10,12-13H,6-7,11H2,1-3H3,(H,26,27)(H,29,30).
What are the key properties of 1-[[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid?
1-[[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 405.47 g/mol, XLogP of 5.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 146486317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).