dimethyl 6-amino-5-cyano-1-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-4-phenyl-4H-pyridine-2,3-dicarboxylate

C30H24FN5O4 — CID 168645312

IUPACdimethyl 6-amino-5-cyano-1-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc3c(cnn3Cc3cccc(F)c3)c2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C30H24FN5O4/c1-39-29(37)26-25(19-8-4-3-5-9-19)23(15-32)28(33)36(27(26)30(38)40-2)22-11-12-24-20(14-22)16-34-35(24)17-18-7-6-10-21(31)13-18/h3-14,16,25H,17,33H2,1-2H3
InChIKeyJESDMKCUVOVVTO-UHFFFAOYSA-N
MW537.55 g/mol
LogP4.12
Rot. Bonds6

About dimethyl 6-amino-5-cyano-1-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-4-phenyl-4H-pyridine-2,3-dicarboxylate

dimethyl 6-amino-5-cyano-1-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168645312) has the molecular formula C30H24FN5O4 and a molecular weight of 537.55 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-1-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-1-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168645312
Molecular FormulaC30H24FN5O4
Molecular Weight537.55 g/mol
Exact Mass537.18
IUPAC Namedimethyl 6-amino-5-cyano-1-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc3c(cnn3Cc3cccc(F)c3)c2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C30H24FN5O4/c1-39-29(37)26-25(19-8-4-3-5-9-19)23(15-32)28(33)36(27(26)30(38)40-2)22-11-12-24-20(14-22)16-34-35(24)17-18-7-6-10-21(31)13-18/h3-14,16,25H,17,33H2,1-2H3
InChIKeyJESDMKCUVOVVTO-UHFFFAOYSA-N
XLogP4.12
TPSA123.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.55
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-1-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-1-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168645312) is dimethyl 6-amino-5-cyano-1-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-1-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-1-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc3c(cnn3Cc3cccc(F)c3)c2)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-5-cyano-1-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is JESDMKCUVOVVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24FN5O4/c1-39-29(37)26-25(19-8-4-3-5-9-19)23(15-32)28(33)36(27(26)30(38)40-2)22-11-12-24-20(14-22)16-34-35(24)17-18-7-6-10-21(31)13-18/h3-14,16,25H,17,33H2,1-2H3.
What are the key properties of dimethyl 6-amino-5-cyano-1-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-1-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 537.55 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-5-cyano-1-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168645312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).