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

C21H18F2N4O3 — CID 24794002

IUPACmethyl 6-[[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(=O)NC2CCCc3c2cnn3-c2cc(F)cc(F)c2)nc1
InChIInChI=1S/C21H18F2N4O3/c1-30-21(29)12-5-6-18(24-10-12)20(28)26-17-3-2-4-19-16(17)11-25-27(19)15-8-13(22)7-14(23)9-15/h5-11,17H,2-4H2,1H3,(H,26,28)
InChIKeyVXEDOXDHXQMWHR-UHFFFAOYSA-N
MW412.40 g/mol
LogP3.14
Rot. Bonds4

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

methyl 6-[[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl]pyridine-3-carboxylate (PubChem CID 24794002) has the molecular formula C21H18F2N4O3 and a molecular weight of 412.40 g/mol. Its IUPAC name is methyl 6-[[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl]pyridine-3-carboxylate
PubChem CID24794002
Molecular FormulaC21H18F2N4O3
Molecular Weight412.40 g/mol
Exact Mass412.13
IUPAC Namemethyl 6-[[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(=O)NC2CCCc3c2cnn3-c2cc(F)cc(F)c2)nc1
InChIInChI=1S/C21H18F2N4O3/c1-30-21(29)12-5-6-18(24-10-12)20(28)26-17-3-2-4-19-16(17)11-25-27(19)15-8-13(22)7-14(23)9-15/h5-11,17H,2-4H2,1H3,(H,26,28)
InChIKeyVXEDOXDHXQMWHR-UHFFFAOYSA-N
XLogP3.14
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 6-[[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl]pyridine-3-carboxylate (CID 24794002) is methyl 6-[[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl]pyridine-3-carboxylate is COC(=O)c1ccc(C(=O)NC2CCCc3c2cnn3-c2cc(F)cc(F)c2)nc1.
What is the InChIKey of methyl 6-[[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl]pyridine-3-carboxylate?
The InChIKey is VXEDOXDHXQMWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O3/c1-30-21(29)12-5-6-18(24-10-12)20(28)26-17-3-2-4-19-16(17)11-25-27(19)15-8-13(22)7-14(23)9-15/h5-11,17H,2-4H2,1H3,(H,26,28).
What are the key properties of methyl 6-[[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl]pyridine-3-carboxylate?
methyl 6-[[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl]pyridine-3-carboxylate has a molecular weight of 412.40 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl]pyridine-3-carboxylate is sourced from PubChem (CID 24794002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).