N-cyano-2-[4-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]pyrazol-1-yl]pyridine-4-carboxamide

C20H19FN6O — CID 86725667

IUPACN-cyano-2-[4-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]pyrazol-1-yl]pyridine-4-carboxamide
SMILESCN(CCc1cnn(-c2cc(C(=O)NC#N)ccn2)c1)Cc1ccc(F)cc1
InChIInChI=1S/C20H19FN6O/c1-26(12-15-2-4-18(21)5-3-15)9-7-16-11-25-27(13-16)19-10-17(6-8-23-19)20(28)24-14-22/h2-6,8,10-11,13H,7,9,12H2,1H3,(H,24,28)
InChIKeyQXPNFUDMDNCVJO-UHFFFAOYSA-N
MW378.41 g/mol
LogP2.29
Rot. Bonds7

About N-cyano-2-[4-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]pyrazol-1-yl]pyridine-4-carboxamide

N-cyano-2-[4-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]pyrazol-1-yl]pyridine-4-carboxamide (PubChem CID 86725667) has the molecular formula C20H19FN6O and a molecular weight of 378.41 g/mol. Its IUPAC name is N-cyano-2-[4-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]pyrazol-1-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-cyano-2-[4-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]pyrazol-1-yl]pyridine-4-carboxamide
PubChem CID86725667
Molecular FormulaC20H19FN6O
Molecular Weight378.41 g/mol
Exact Mass378.16
IUPAC NameN-cyano-2-[4-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]pyrazol-1-yl]pyridine-4-carboxamide
SMILESCN(CCc1cnn(-c2cc(C(=O)NC#N)ccn2)c1)Cc1ccc(F)cc1
InChIInChI=1S/C20H19FN6O/c1-26(12-15-2-4-18(21)5-3-15)9-7-16-11-25-27(13-16)19-10-17(6-8-23-19)20(28)24-14-22/h2-6,8,10-11,13H,7,9,12H2,1H3,(H,24,28)
InChIKeyQXPNFUDMDNCVJO-UHFFFAOYSA-N
XLogP2.29
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyano-2-[4-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]pyrazol-1-yl]pyridine-4-carboxamide?
The IUPAC name of N-cyano-2-[4-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]pyrazol-1-yl]pyridine-4-carboxamide (CID 86725667) is N-cyano-2-[4-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]pyrazol-1-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-cyano-2-[4-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]pyrazol-1-yl]pyridine-4-carboxamide?
The canonical SMILES for N-cyano-2-[4-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]pyrazol-1-yl]pyridine-4-carboxamide is CN(CCc1cnn(-c2cc(C(=O)NC#N)ccn2)c1)Cc1ccc(F)cc1.
What is the InChIKey of N-cyano-2-[4-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]pyrazol-1-yl]pyridine-4-carboxamide?
The InChIKey is QXPNFUDMDNCVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN6O/c1-26(12-15-2-4-18(21)5-3-15)9-7-16-11-25-27(13-16)19-10-17(6-8-23-19)20(28)24-14-22/h2-6,8,10-11,13H,7,9,12H2,1H3,(H,24,28).
What are the key properties of N-cyano-2-[4-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]pyrazol-1-yl]pyridine-4-carboxamide?
N-cyano-2-[4-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]pyrazol-1-yl]pyridine-4-carboxamide has a molecular weight of 378.41 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-2-[4-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]pyrazol-1-yl]pyridine-4-carboxamide is sourced from PubChem (CID 86725667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).