methyl 6-[[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl]pyridine-3-carboxylate

C21H19FN4O3 — CID 24792048

IUPACmethyl 6-[[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(=O)NC2CCCc3c2cnn3-c2ccccc2F)nc1
InChIInChI=1S/C21H19FN4O3/c1-29-21(28)13-9-10-17(23-11-13)20(27)25-16-6-4-8-18-14(16)12-24-26(18)19-7-3-2-5-15(19)22/h2-3,5,7,9-12,16H,4,6,8H2,1H3,(H,25,27)
InChIKeyOEMVYJHARGYDHW-UHFFFAOYSA-N
MW394.41 g/mol
LogP3.00
Rot. Bonds4

About methyl 6-[[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl]pyridine-3-carboxylate

methyl 6-[[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl]pyridine-3-carboxylate (PubChem CID 24792048) has the molecular formula C21H19FN4O3 and a molecular weight of 394.41 g/mol. Its IUPAC name is methyl 6-[[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl]pyridine-3-carboxylate
PubChem CID24792048
Molecular FormulaC21H19FN4O3
Molecular Weight394.41 g/mol
Exact Mass394.14
IUPAC Namemethyl 6-[[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(=O)NC2CCCc3c2cnn3-c2ccccc2F)nc1
InChIInChI=1S/C21H19FN4O3/c1-29-21(28)13-9-10-17(23-11-13)20(27)25-16-6-4-8-18-14(16)12-24-26(18)19-7-3-2-5-15(19)22/h2-3,5,7,9-12,16H,4,6,8H2,1H3,(H,25,27)
InChIKeyOEMVYJHARGYDHW-UHFFFAOYSA-N
XLogP3.00
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl]pyridine-3-carboxylate (CID 24792048) is methyl 6-[[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl]pyridine-3-carboxylate is COC(=O)c1ccc(C(=O)NC2CCCc3c2cnn3-c2ccccc2F)nc1.
What is the InChIKey of methyl 6-[[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl]pyridine-3-carboxylate?
The InChIKey is OEMVYJHARGYDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3/c1-29-21(28)13-9-10-17(23-11-13)20(27)25-16-6-4-8-18-14(16)12-24-26(18)19-7-3-2-5-15(19)22/h2-3,5,7,9-12,16H,4,6,8H2,1H3,(H,25,27).
What are the key properties of methyl 6-[[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl]pyridine-3-carboxylate?
methyl 6-[[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl]pyridine-3-carboxylate has a molecular weight of 394.41 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl]pyridine-3-carboxylate is sourced from PubChem (CID 24792048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).