1-[5-(2,3-difluorophenyl)-1H-indazol-3-yl]-2-(6-phenyl-3-pyridinyl)propan-1-one

C27H19F2N3O — CID 123472402

IUPAC1-[5-(2,3-difluorophenyl)-1H-indazol-3-yl]-2-(6-phenyl-3-pyridinyl)propan-1-one
SMILESCC(C(=O)c1n[nH]c2ccc(-c3cccc(F)c3F)cc12)c1ccc(-c2ccccc2)nc1
InChIInChI=1S/C27H19F2N3O/c1-16(19-11-12-23(30-15-19)17-6-3-2-4-7-17)27(33)26-21-14-18(10-13-24(21)31-32-26)20-8-5-9-22(28)25(20)29/h2-16H,1H3,(H,31,32)
InChIKeyNLBPNSBDBWMNHJ-UHFFFAOYSA-N
MW439.47 g/mol
LogP6.56
Rot. Bonds5

About 1-[5-(2,3-difluorophenyl)-1H-indazol-3-yl]-2-(6-phenyl-3-pyridinyl)propan-1-one

1-[5-(2,3-difluorophenyl)-1H-indazol-3-yl]-2-(6-phenyl-3-pyridinyl)propan-1-one (PubChem CID 123472402) has the molecular formula C27H19F2N3O and a molecular weight of 439.47 g/mol. Its IUPAC name is 1-[5-(2,3-difluorophenyl)-1H-indazol-3-yl]-2-(6-phenyl-3-pyridinyl)propan-1-one.

Molecular Properties

Compound Name1-[5-(2,3-difluorophenyl)-1H-indazol-3-yl]-2-(6-phenyl-3-pyridinyl)propan-1-one
PubChem CID123472402
Molecular FormulaC27H19F2N3O
Molecular Weight439.47 g/mol
Exact Mass439.15
IUPAC Name1-[5-(2,3-difluorophenyl)-1H-indazol-3-yl]-2-(6-phenyl-3-pyridinyl)propan-1-one
SMILESCC(C(=O)c1n[nH]c2ccc(-c3cccc(F)c3F)cc12)c1ccc(-c2ccccc2)nc1
InChIInChI=1S/C27H19F2N3O/c1-16(19-11-12-23(30-15-19)17-6-3-2-4-7-17)27(33)26-21-14-18(10-13-24(21)31-32-26)20-8-5-9-22(28)25(20)29/h2-16H,1H3,(H,31,32)
InChIKeyNLBPNSBDBWMNHJ-UHFFFAOYSA-N
XLogP6.56
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.47
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,3-difluorophenyl)-1H-indazol-3-yl]-2-(6-phenyl-3-pyridinyl)propan-1-one?
The IUPAC name of 1-[5-(2,3-difluorophenyl)-1H-indazol-3-yl]-2-(6-phenyl-3-pyridinyl)propan-1-one (CID 123472402) is 1-[5-(2,3-difluorophenyl)-1H-indazol-3-yl]-2-(6-phenyl-3-pyridinyl)propan-1-one.
What is the SMILES notation for 1-[5-(2,3-difluorophenyl)-1H-indazol-3-yl]-2-(6-phenyl-3-pyridinyl)propan-1-one?
The canonical SMILES for 1-[5-(2,3-difluorophenyl)-1H-indazol-3-yl]-2-(6-phenyl-3-pyridinyl)propan-1-one is CC(C(=O)c1n[nH]c2ccc(-c3cccc(F)c3F)cc12)c1ccc(-c2ccccc2)nc1.
What is the InChIKey of 1-[5-(2,3-difluorophenyl)-1H-indazol-3-yl]-2-(6-phenyl-3-pyridinyl)propan-1-one?
The InChIKey is NLBPNSBDBWMNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F2N3O/c1-16(19-11-12-23(30-15-19)17-6-3-2-4-7-17)27(33)26-21-14-18(10-13-24(21)31-32-26)20-8-5-9-22(28)25(20)29/h2-16H,1H3,(H,31,32).
What are the key properties of 1-[5-(2,3-difluorophenyl)-1H-indazol-3-yl]-2-(6-phenyl-3-pyridinyl)propan-1-one?
1-[5-(2,3-difluorophenyl)-1H-indazol-3-yl]-2-(6-phenyl-3-pyridinyl)propan-1-one has a molecular weight of 439.47 g/mol, XLogP of 6.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,3-difluorophenyl)-1H-indazol-3-yl]-2-(6-phenyl-3-pyridinyl)propan-1-one is sourced from PubChem (CID 123472402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).