N-[(E)-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methoxyphenyl]methylideneamino]pyridine-3-carboxamide

C25H26FN5O2 — CID 25190968

IUPACN-[(E)-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methoxyphenyl]methylideneamino]pyridine-3-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2cccnc2)cc1CN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C25H26FN5O2/c1-33-24-9-4-19(16-28-29-25(32)20-3-2-10-27-17-20)15-21(24)18-30-11-13-31(14-12-30)23-7-5-22(26)6-8-23/h2-10,15-17H,11-14,18H2,1H3,(H,29,32)/b28-16+
InChIKeyIVSQFQAPBGIOLG-LQKURTRISA-N
MW447.51 g/mol
LogP3.32
Rot. Bonds7

About N-[(E)-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methoxyphenyl]methylideneamino]pyridine-3-carboxamide

N-[(E)-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methoxyphenyl]methylideneamino]pyridine-3-carboxamide (PubChem CID 25190968) has the molecular formula C25H26FN5O2 and a molecular weight of 447.51 g/mol. Its IUPAC name is N-[(E)-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methoxyphenyl]methylideneamino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methoxyphenyl]methylideneamino]pyridine-3-carboxamide
PubChem CID25190968
Molecular FormulaC25H26FN5O2
Molecular Weight447.51 g/mol
Exact Mass447.21
IUPAC NameN-[(E)-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methoxyphenyl]methylideneamino]pyridine-3-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2cccnc2)cc1CN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C25H26FN5O2/c1-33-24-9-4-19(16-28-29-25(32)20-3-2-10-27-17-20)15-21(24)18-30-11-13-31(14-12-30)23-7-5-22(26)6-8-23/h2-10,15-17H,11-14,18H2,1H3,(H,29,32)/b28-16+
InChIKeyIVSQFQAPBGIOLG-LQKURTRISA-N
XLogP3.32
TPSA70.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methoxyphenyl]methylideneamino]pyridine-3-carboxamide?
The IUPAC name of N-[(E)-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methoxyphenyl]methylideneamino]pyridine-3-carboxamide (CID 25190968) is N-[(E)-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methoxyphenyl]methylideneamino]pyridine-3-carboxamide.
What is the SMILES notation for N-[(E)-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methoxyphenyl]methylideneamino]pyridine-3-carboxamide?
The canonical SMILES for N-[(E)-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methoxyphenyl]methylideneamino]pyridine-3-carboxamide is COc1ccc(/C=N/NC(=O)c2cccnc2)cc1CN1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of N-[(E)-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methoxyphenyl]methylideneamino]pyridine-3-carboxamide?
The InChIKey is IVSQFQAPBGIOLG-LQKURTRISA-N. The full InChI is InChI=1S/C25H26FN5O2/c1-33-24-9-4-19(16-28-29-25(32)20-3-2-10-27-17-20)15-21(24)18-30-11-13-31(14-12-30)23-7-5-22(26)6-8-23/h2-10,15-17H,11-14,18H2,1H3,(H,29,32)/b28-16+.
What are the key properties of N-[(E)-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methoxyphenyl]methylideneamino]pyridine-3-carboxamide?
N-[(E)-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methoxyphenyl]methylideneamino]pyridine-3-carboxamide has a molecular weight of 447.51 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methoxyphenyl]methylideneamino]pyridine-3-carboxamide is sourced from PubChem (CID 25190968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).