ethyl 3-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]indazole-1-carboxylate

C22H21FN4O3 — CID 58926859

IUPACethyl 3-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]indazole-1-carboxylate
SMILESCCOC(=O)n1nc(NC(=O)N2CC=C(c3ccc(F)cc3)CC2)c2ccccc21
InChIInChI=1S/C22H21FN4O3/c1-2-30-22(29)27-19-6-4-3-5-18(19)20(25-27)24-21(28)26-13-11-16(12-14-26)15-7-9-17(23)10-8-15/h3-11H,2,12-14H2,1H3,(H,24,25,28)
InChIKeyQTKAOTCSKUTQCF-UHFFFAOYSA-N
MW408.43 g/mol
LogP4.50
Rot. Bonds3

About ethyl 3-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]indazole-1-carboxylate

ethyl 3-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]indazole-1-carboxylate (PubChem CID 58926859) has the molecular formula C22H21FN4O3 and a molecular weight of 408.43 g/mol. Its IUPAC name is ethyl 3-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]indazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]indazole-1-carboxylate
PubChem CID58926859
Molecular FormulaC22H21FN4O3
Molecular Weight408.43 g/mol
Exact Mass408.16
IUPAC Nameethyl 3-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]indazole-1-carboxylate
SMILESCCOC(=O)n1nc(NC(=O)N2CC=C(c3ccc(F)cc3)CC2)c2ccccc21
InChIInChI=1S/C22H21FN4O3/c1-2-30-22(29)27-19-6-4-3-5-18(19)20(25-27)24-21(28)26-13-11-16(12-14-26)15-7-9-17(23)10-8-15/h3-11H,2,12-14H2,1H3,(H,24,25,28)
InChIKeyQTKAOTCSKUTQCF-UHFFFAOYSA-N
XLogP4.50
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]indazole-1-carboxylate?
The IUPAC name of ethyl 3-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]indazole-1-carboxylate (CID 58926859) is ethyl 3-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]indazole-1-carboxylate.
What is the SMILES notation for ethyl 3-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]indazole-1-carboxylate?
The canonical SMILES for ethyl 3-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]indazole-1-carboxylate is CCOC(=O)n1nc(NC(=O)N2CC=C(c3ccc(F)cc3)CC2)c2ccccc21.
What is the InChIKey of ethyl 3-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]indazole-1-carboxylate?
The InChIKey is QTKAOTCSKUTQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3/c1-2-30-22(29)27-19-6-4-3-5-18(19)20(25-27)24-21(28)26-13-11-16(12-14-26)15-7-9-17(23)10-8-15/h3-11H,2,12-14H2,1H3,(H,24,25,28).
What are the key properties of ethyl 3-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]indazole-1-carboxylate?
ethyl 3-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]indazole-1-carboxylate has a molecular weight of 408.43 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]indazole-1-carboxylate is sourced from PubChem (CID 58926859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).