7-(6-chloro-3-pyridinyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole

C25H20ClFN4O — CID 155285035

IUPAC7-(6-chloro-3-pyridinyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole
SMILESFc1ccc(-n2c(C3CCOCC3)c(-c3ccc(Cl)nc3)c3cc4[nH]ncc4cc32)cc1
InChIInChI=1S/C25H20ClFN4O/c26-23-6-1-16(13-28-23)24-20-12-21-17(14-29-30-21)11-22(20)31(19-4-2-18(27)3-5-19)25(24)15-7-9-32-10-8-15/h1-6,11-15H,7-10H2,(H,29,30)
InChIKeyFVUOEWBBIVBUQO-UHFFFAOYSA-N
MW446.91 g/mol
LogP6.26
Rot. Bonds3

About 7-(6-chloro-3-pyridinyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole

7-(6-chloro-3-pyridinyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole (PubChem CID 155285035) has the molecular formula C25H20ClFN4O and a molecular weight of 446.91 g/mol. Its IUPAC name is 7-(6-chloro-3-pyridinyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole.

Molecular Properties

Compound Name7-(6-chloro-3-pyridinyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole
PubChem CID155285035
Molecular FormulaC25H20ClFN4O
Molecular Weight446.91 g/mol
Exact Mass446.13
IUPAC Name7-(6-chloro-3-pyridinyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole
SMILESFc1ccc(-n2c(C3CCOCC3)c(-c3ccc(Cl)nc3)c3cc4[nH]ncc4cc32)cc1
InChIInChI=1S/C25H20ClFN4O/c26-23-6-1-16(13-28-23)24-20-12-21-17(14-29-30-21)11-22(20)31(19-4-2-18(27)3-5-19)25(24)15-7-9-32-10-8-15/h1-6,11-15H,7-10H2,(H,29,30)
InChIKeyFVUOEWBBIVBUQO-UHFFFAOYSA-N
XLogP6.26
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.91
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(6-chloro-3-pyridinyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole?
The IUPAC name of 7-(6-chloro-3-pyridinyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole (CID 155285035) is 7-(6-chloro-3-pyridinyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole.
What is the SMILES notation for 7-(6-chloro-3-pyridinyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole?
The canonical SMILES for 7-(6-chloro-3-pyridinyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole is Fc1ccc(-n2c(C3CCOCC3)c(-c3ccc(Cl)nc3)c3cc4[nH]ncc4cc32)cc1.
What is the InChIKey of 7-(6-chloro-3-pyridinyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole?
The InChIKey is FVUOEWBBIVBUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN4O/c26-23-6-1-16(13-28-23)24-20-12-21-17(14-29-30-21)11-22(20)31(19-4-2-18(27)3-5-19)25(24)15-7-9-32-10-8-15/h1-6,11-15H,7-10H2,(H,29,30).
What are the key properties of 7-(6-chloro-3-pyridinyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole?
7-(6-chloro-3-pyridinyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole has a molecular weight of 446.91 g/mol, XLogP of 6.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-chloro-3-pyridinyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazole is sourced from PubChem (CID 155285035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).