methyl 6-fluoro-5-[4-[2-[6-(morpholin-4-ylmethyl)-3-pyridinyl]ethynyl]phenyl]pyridine-3-carboxylate

C25H22FN3O3 — CID 68754278

IUPACmethyl 6-fluoro-5-[4-[2-[6-(morpholin-4-ylmethyl)-3-pyridinyl]ethynyl]phenyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(F)c(-c2ccc(C#Cc3ccc(CN4CCOCC4)nc3)cc2)c1
InChIInChI=1S/C25H22FN3O3/c1-31-25(30)21-14-23(24(26)28-16-21)20-7-4-18(5-8-20)2-3-19-6-9-22(27-15-19)17-29-10-12-32-13-11-29/h4-9,14-16H,10-13,17H2,1H3
InChIKeyYOEIZQNHGWEYLH-UHFFFAOYSA-N
MW431.47 g/mol
LogP3.30
Rot. Bonds4

About methyl 6-fluoro-5-[4-[2-[6-(morpholin-4-ylmethyl)-3-pyridinyl]ethynyl]phenyl]pyridine-3-carboxylate

methyl 6-fluoro-5-[4-[2-[6-(morpholin-4-ylmethyl)-3-pyridinyl]ethynyl]phenyl]pyridine-3-carboxylate (PubChem CID 68754278) has the molecular formula C25H22FN3O3 and a molecular weight of 431.47 g/mol. Its IUPAC name is methyl 6-fluoro-5-[4-[2-[6-(morpholin-4-ylmethyl)-3-pyridinyl]ethynyl]phenyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-fluoro-5-[4-[2-[6-(morpholin-4-ylmethyl)-3-pyridinyl]ethynyl]phenyl]pyridine-3-carboxylate
PubChem CID68754278
Molecular FormulaC25H22FN3O3
Molecular Weight431.47 g/mol
Exact Mass431.16
IUPAC Namemethyl 6-fluoro-5-[4-[2-[6-(morpholin-4-ylmethyl)-3-pyridinyl]ethynyl]phenyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(F)c(-c2ccc(C#Cc3ccc(CN4CCOCC4)nc3)cc2)c1
InChIInChI=1S/C25H22FN3O3/c1-31-25(30)21-14-23(24(26)28-16-21)20-7-4-18(5-8-20)2-3-19-6-9-22(27-15-19)17-29-10-12-32-13-11-29/h4-9,14-16H,10-13,17H2,1H3
InChIKeyYOEIZQNHGWEYLH-UHFFFAOYSA-N
XLogP3.30
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-fluoro-5-[4-[2-[6-(morpholin-4-ylmethyl)-3-pyridinyl]ethynyl]phenyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-fluoro-5-[4-[2-[6-(morpholin-4-ylmethyl)-3-pyridinyl]ethynyl]phenyl]pyridine-3-carboxylate (CID 68754278) is methyl 6-fluoro-5-[4-[2-[6-(morpholin-4-ylmethyl)-3-pyridinyl]ethynyl]phenyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-fluoro-5-[4-[2-[6-(morpholin-4-ylmethyl)-3-pyridinyl]ethynyl]phenyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-fluoro-5-[4-[2-[6-(morpholin-4-ylmethyl)-3-pyridinyl]ethynyl]phenyl]pyridine-3-carboxylate is COC(=O)c1cnc(F)c(-c2ccc(C#Cc3ccc(CN4CCOCC4)nc3)cc2)c1.
What is the InChIKey of methyl 6-fluoro-5-[4-[2-[6-(morpholin-4-ylmethyl)-3-pyridinyl]ethynyl]phenyl]pyridine-3-carboxylate?
The InChIKey is YOEIZQNHGWEYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O3/c1-31-25(30)21-14-23(24(26)28-16-21)20-7-4-18(5-8-20)2-3-19-6-9-22(27-15-19)17-29-10-12-32-13-11-29/h4-9,14-16H,10-13,17H2,1H3.
What are the key properties of methyl 6-fluoro-5-[4-[2-[6-(morpholin-4-ylmethyl)-3-pyridinyl]ethynyl]phenyl]pyridine-3-carboxylate?
methyl 6-fluoro-5-[4-[2-[6-(morpholin-4-ylmethyl)-3-pyridinyl]ethynyl]phenyl]pyridine-3-carboxylate has a molecular weight of 431.47 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-fluoro-5-[4-[2-[6-(morpholin-4-ylmethyl)-3-pyridinyl]ethynyl]phenyl]pyridine-3-carboxylate is sourced from PubChem (CID 68754278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).