4-[[(2-fluoro-3-pyridinyl)-pyridin-3-ylmethyl]-(6-methoxy-3-pyridinyl)amino]benzonitrile

C24H18FN5O — CID 25056020

IUPAC4-[[(2-fluoro-3-pyridinyl)-pyridin-3-ylmethyl]-(6-methoxy-3-pyridinyl)amino]benzonitrile
SMILESCOc1ccc(N(c2ccc(C#N)cc2)C(c2cccnc2)c2cccnc2F)cn1
InChIInChI=1S/C24H18FN5O/c1-31-22-11-10-20(16-29-22)30(19-8-6-17(14-26)7-9-19)23(18-4-2-12-27-15-18)21-5-3-13-28-24(21)25/h2-13,15-16,23H,1H3
InChIKeyYJHBMOADPKRBNM-UHFFFAOYSA-N
MW411.44 g/mol
LogP4.82
Rot. Bonds6

About 4-[[(2-fluoro-3-pyridinyl)-pyridin-3-ylmethyl]-(6-methoxy-3-pyridinyl)amino]benzonitrile

4-[[(2-fluoro-3-pyridinyl)-pyridin-3-ylmethyl]-(6-methoxy-3-pyridinyl)amino]benzonitrile (PubChem CID 25056020) has the molecular formula C24H18FN5O and a molecular weight of 411.44 g/mol. Its IUPAC name is 4-[[(2-fluoro-3-pyridinyl)-pyridin-3-ylmethyl]-(6-methoxy-3-pyridinyl)amino]benzonitrile.

Molecular Properties

Compound Name4-[[(2-fluoro-3-pyridinyl)-pyridin-3-ylmethyl]-(6-methoxy-3-pyridinyl)amino]benzonitrile
PubChem CID25056020
Molecular FormulaC24H18FN5O
Molecular Weight411.44 g/mol
Exact Mass411.15
IUPAC Name4-[[(2-fluoro-3-pyridinyl)-pyridin-3-ylmethyl]-(6-methoxy-3-pyridinyl)amino]benzonitrile
SMILESCOc1ccc(N(c2ccc(C#N)cc2)C(c2cccnc2)c2cccnc2F)cn1
InChIInChI=1S/C24H18FN5O/c1-31-22-11-10-20(16-29-22)30(19-8-6-17(14-26)7-9-19)23(18-4-2-12-27-15-18)21-5-3-13-28-24(21)25/h2-13,15-16,23H,1H3
InChIKeyYJHBMOADPKRBNM-UHFFFAOYSA-N
XLogP4.82
TPSA74.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2-fluoro-3-pyridinyl)-pyridin-3-ylmethyl]-(6-methoxy-3-pyridinyl)amino]benzonitrile?
The IUPAC name of 4-[[(2-fluoro-3-pyridinyl)-pyridin-3-ylmethyl]-(6-methoxy-3-pyridinyl)amino]benzonitrile (CID 25056020) is 4-[[(2-fluoro-3-pyridinyl)-pyridin-3-ylmethyl]-(6-methoxy-3-pyridinyl)amino]benzonitrile.
What is the SMILES notation for 4-[[(2-fluoro-3-pyridinyl)-pyridin-3-ylmethyl]-(6-methoxy-3-pyridinyl)amino]benzonitrile?
The canonical SMILES for 4-[[(2-fluoro-3-pyridinyl)-pyridin-3-ylmethyl]-(6-methoxy-3-pyridinyl)amino]benzonitrile is COc1ccc(N(c2ccc(C#N)cc2)C(c2cccnc2)c2cccnc2F)cn1.
What is the InChIKey of 4-[[(2-fluoro-3-pyridinyl)-pyridin-3-ylmethyl]-(6-methoxy-3-pyridinyl)amino]benzonitrile?
The InChIKey is YJHBMOADPKRBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN5O/c1-31-22-11-10-20(16-29-22)30(19-8-6-17(14-26)7-9-19)23(18-4-2-12-27-15-18)21-5-3-13-28-24(21)25/h2-13,15-16,23H,1H3.
What are the key properties of 4-[[(2-fluoro-3-pyridinyl)-pyridin-3-ylmethyl]-(6-methoxy-3-pyridinyl)amino]benzonitrile?
4-[[(2-fluoro-3-pyridinyl)-pyridin-3-ylmethyl]-(6-methoxy-3-pyridinyl)amino]benzonitrile has a molecular weight of 411.44 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-fluoro-3-pyridinyl)-pyridin-3-ylmethyl]-(6-methoxy-3-pyridinyl)amino]benzonitrile is sourced from PubChem (CID 25056020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).