N-[(E)-[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-ylidene]amino]pyridine-4-carboxamide

C21H20FN5O — CID 15316996

IUPACN-[(E)-[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-ylidene]amino]pyridine-4-carboxamide
SMILESCC1(C)C/C(=N\NC(=O)c2ccncc2)c2cnn(-c3ccc(F)cc3)c2C1
InChIInChI=1S/C21H20FN5O/c1-21(2)11-18(25-26-20(28)14-7-9-23-10-8-14)17-13-24-27(19(17)12-21)16-5-3-15(22)4-6-16/h3-10,13H,11-12H2,1-2H3,(H,26,28)/b25-18+
InChIKeyABEQPNDOWFPBHT-XIEYBQDHSA-N
MW377.42 g/mol
LogP3.51
Rot. Bonds3

About N-[(E)-[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-ylidene]amino]pyridine-4-carboxamide

N-[(E)-[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-ylidene]amino]pyridine-4-carboxamide (PubChem CID 15316996) has the molecular formula C21H20FN5O and a molecular weight of 377.42 g/mol. Its IUPAC name is N-[(E)-[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-ylidene]amino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-ylidene]amino]pyridine-4-carboxamide
PubChem CID15316996
Molecular FormulaC21H20FN5O
Molecular Weight377.42 g/mol
Exact Mass377.17
IUPAC NameN-[(E)-[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-ylidene]amino]pyridine-4-carboxamide
SMILESCC1(C)C/C(=N\NC(=O)c2ccncc2)c2cnn(-c3ccc(F)cc3)c2C1
InChIInChI=1S/C21H20FN5O/c1-21(2)11-18(25-26-20(28)14-7-9-23-10-8-14)17-13-24-27(19(17)12-21)16-5-3-15(22)4-6-16/h3-10,13H,11-12H2,1-2H3,(H,26,28)/b25-18+
InChIKeyABEQPNDOWFPBHT-XIEYBQDHSA-N
XLogP3.51
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-ylidene]amino]pyridine-4-carboxamide?
The IUPAC name of N-[(E)-[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-ylidene]amino]pyridine-4-carboxamide (CID 15316996) is N-[(E)-[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-ylidene]amino]pyridine-4-carboxamide.
What is the SMILES notation for N-[(E)-[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-ylidene]amino]pyridine-4-carboxamide?
The canonical SMILES for N-[(E)-[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-ylidene]amino]pyridine-4-carboxamide is CC1(C)C/C(=N\NC(=O)c2ccncc2)c2cnn(-c3ccc(F)cc3)c2C1.
What is the InChIKey of N-[(E)-[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-ylidene]amino]pyridine-4-carboxamide?
The InChIKey is ABEQPNDOWFPBHT-XIEYBQDHSA-N. The full InChI is InChI=1S/C21H20FN5O/c1-21(2)11-18(25-26-20(28)14-7-9-23-10-8-14)17-13-24-27(19(17)12-21)16-5-3-15(22)4-6-16/h3-10,13H,11-12H2,1-2H3,(H,26,28)/b25-18+.
What are the key properties of N-[(E)-[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-ylidene]amino]pyridine-4-carboxamide?
N-[(E)-[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-ylidene]amino]pyridine-4-carboxamide has a molecular weight of 377.42 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydroindazol-4-ylidene]amino]pyridine-4-carboxamide is sourced from PubChem (CID 15316996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).