4-[6-[1-(cyanomethyl)cyclopropyl]-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid

C27H19FN4O2 — CID 155317898

IUPAC4-[6-[1-(cyanomethyl)cyclopropyl]-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESN#CCC1(c2c(-c3ccc(C(=O)O)cc3)c3cc4[nH]ncc4cc3n2-c2ccc(F)cc2)CC1
InChIInChI=1S/C27H19FN4O2/c28-19-5-7-20(8-6-19)32-23-13-18-15-30-31-22(18)14-21(23)24(25(32)27(9-10-27)11-12-29)16-1-3-17(4-2-16)26(33)34/h1-8,13-15H,9-11H2,(H,30,31)(H,33,34)
InChIKeyLZHMUXNXCCEDNB-UHFFFAOYSA-N
MW450.47 g/mol
LogP5.96
Rot. Bonds5

About 4-[6-[1-(cyanomethyl)cyclopropyl]-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid

4-[6-[1-(cyanomethyl)cyclopropyl]-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (PubChem CID 155317898) has the molecular formula C27H19FN4O2 and a molecular weight of 450.47 g/mol. Its IUPAC name is 4-[6-[1-(cyanomethyl)cyclopropyl]-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-[1-(cyanomethyl)cyclopropyl]-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
PubChem CID155317898
Molecular FormulaC27H19FN4O2
Molecular Weight450.47 g/mol
Exact Mass450.15
IUPAC Name4-[6-[1-(cyanomethyl)cyclopropyl]-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESN#CCC1(c2c(-c3ccc(C(=O)O)cc3)c3cc4[nH]ncc4cc3n2-c2ccc(F)cc2)CC1
InChIInChI=1S/C27H19FN4O2/c28-19-5-7-20(8-6-19)32-23-13-18-15-30-31-22(18)14-21(23)24(25(32)27(9-10-27)11-12-29)16-1-3-17(4-2-16)26(33)34/h1-8,13-15H,9-11H2,(H,30,31)(H,33,34)
InChIKeyLZHMUXNXCCEDNB-UHFFFAOYSA-N
XLogP5.96
TPSA94.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.47
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[1-(cyanomethyl)cyclopropyl]-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The IUPAC name of 4-[6-[1-(cyanomethyl)cyclopropyl]-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (CID 155317898) is 4-[6-[1-(cyanomethyl)cyclopropyl]-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.
What is the SMILES notation for 4-[6-[1-(cyanomethyl)cyclopropyl]-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The canonical SMILES for 4-[6-[1-(cyanomethyl)cyclopropyl]-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is N#CCC1(c2c(-c3ccc(C(=O)O)cc3)c3cc4[nH]ncc4cc3n2-c2ccc(F)cc2)CC1.
What is the InChIKey of 4-[6-[1-(cyanomethyl)cyclopropyl]-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The InChIKey is LZHMUXNXCCEDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19FN4O2/c28-19-5-7-20(8-6-19)32-23-13-18-15-30-31-22(18)14-21(23)24(25(32)27(9-10-27)11-12-29)16-1-3-17(4-2-16)26(33)34/h1-8,13-15H,9-11H2,(H,30,31)(H,33,34).
What are the key properties of 4-[6-[1-(cyanomethyl)cyclopropyl]-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
4-[6-[1-(cyanomethyl)cyclopropyl]-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid has a molecular weight of 450.47 g/mol, XLogP of 5.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[1-(cyanomethyl)cyclopropyl]-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is sourced from PubChem (CID 155317898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).