3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylic acid

C24H22FN3O2 — CID 146522245

IUPAC3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylic acid
SMILESCC(C)c1c(C23CC(C(=O)O)(C2)C3)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C24H22FN3O2/c1-13(2)21-20(23-10-24(11-23,12-23)22(29)30)17-8-18-14(9-26-27-18)7-19(17)28(21)16-5-3-15(25)4-6-16/h3-9,13H,10-12H2,1-2H3,(H,26,27)(H,29,30)
InChIKeyCXQMROLMDWSJIV-UHFFFAOYSA-N
MW403.46 g/mol
LogP5.28
Rot. Bonds4

About 3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylic acid

3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylic acid (PubChem CID 146522245) has the molecular formula C24H22FN3O2 and a molecular weight of 403.46 g/mol. Its IUPAC name is 3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylic acid
PubChem CID146522245
Molecular FormulaC24H22FN3O2
Molecular Weight403.46 g/mol
Exact Mass403.17
IUPAC Name3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylic acid
SMILESCC(C)c1c(C23CC(C(=O)O)(C2)C3)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C24H22FN3O2/c1-13(2)21-20(23-10-24(11-23,12-23)22(29)30)17-8-18-14(9-26-27-18)7-19(17)28(21)16-5-3-15(25)4-6-16/h3-9,13H,10-12H2,1-2H3,(H,26,27)(H,29,30)
InChIKeyCXQMROLMDWSJIV-UHFFFAOYSA-N
XLogP5.28
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.46
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylic acid?
The IUPAC name of 3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylic acid (CID 146522245) is 3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylic acid.
What is the SMILES notation for 3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylic acid?
The canonical SMILES for 3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylic acid is CC(C)c1c(C23CC(C(=O)O)(C2)C3)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.
What is the InChIKey of 3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylic acid?
The InChIKey is CXQMROLMDWSJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O2/c1-13(2)21-20(23-10-24(11-23,12-23)22(29)30)17-8-18-14(9-26-27-18)7-19(17)28(21)16-5-3-15(25)4-6-16/h3-9,13H,10-12H2,1-2H3,(H,26,27)(H,29,30).
What are the key properties of 3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylic acid?
3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylic acid has a molecular weight of 403.46 g/mol, XLogP of 5.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylic acid is sourced from PubChem (CID 146522245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).