methyl 2-[[[1-[(4-fluorophenyl)methyl]-5-prop-1-en-2-ylimidazol-2-yl]methylamino]methyl]-6-methylpyridine-4-carboxylate

C23H25FN4O2 — CID 118905489

IUPACmethyl 2-[[[1-[(4-fluorophenyl)methyl]-5-prop-1-en-2-ylimidazol-2-yl]methylamino]methyl]-6-methylpyridine-4-carboxylate
SMILESC=C(C)c1cnc(CNCc2cc(C(=O)OC)cc(C)n2)n1Cc1ccc(F)cc1
InChIInChI=1S/C23H25FN4O2/c1-15(2)21-12-26-22(28(21)14-17-5-7-19(24)8-6-17)13-25-11-20-10-18(23(29)30-4)9-16(3)27-20/h5-10,12,25H,1,11,13-14H2,2-4H3
InChIKeyVQOIJWOVNJSSTB-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.88
Rot. Bonds8

About methyl 2-[[[1-[(4-fluorophenyl)methyl]-5-prop-1-en-2-ylimidazol-2-yl]methylamino]methyl]-6-methylpyridine-4-carboxylate

methyl 2-[[[1-[(4-fluorophenyl)methyl]-5-prop-1-en-2-ylimidazol-2-yl]methylamino]methyl]-6-methylpyridine-4-carboxylate (PubChem CID 118905489) has the molecular formula C23H25FN4O2 and a molecular weight of 408.48 g/mol. Its IUPAC name is methyl 2-[[[1-[(4-fluorophenyl)methyl]-5-prop-1-en-2-ylimidazol-2-yl]methylamino]methyl]-6-methylpyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[[1-[(4-fluorophenyl)methyl]-5-prop-1-en-2-ylimidazol-2-yl]methylamino]methyl]-6-methylpyridine-4-carboxylate
PubChem CID118905489
Molecular FormulaC23H25FN4O2
Molecular Weight408.48 g/mol
Exact Mass408.20
IUPAC Namemethyl 2-[[[1-[(4-fluorophenyl)methyl]-5-prop-1-en-2-ylimidazol-2-yl]methylamino]methyl]-6-methylpyridine-4-carboxylate
SMILESC=C(C)c1cnc(CNCc2cc(C(=O)OC)cc(C)n2)n1Cc1ccc(F)cc1
InChIInChI=1S/C23H25FN4O2/c1-15(2)21-12-26-22(28(21)14-17-5-7-19(24)8-6-17)13-25-11-20-10-18(23(29)30-4)9-16(3)27-20/h5-10,12,25H,1,11,13-14H2,2-4H3
InChIKeyVQOIJWOVNJSSTB-UHFFFAOYSA-N
XLogP3.88
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[1-[(4-fluorophenyl)methyl]-5-prop-1-en-2-ylimidazol-2-yl]methylamino]methyl]-6-methylpyridine-4-carboxylate?
The IUPAC name of methyl 2-[[[1-[(4-fluorophenyl)methyl]-5-prop-1-en-2-ylimidazol-2-yl]methylamino]methyl]-6-methylpyridine-4-carboxylate (CID 118905489) is methyl 2-[[[1-[(4-fluorophenyl)methyl]-5-prop-1-en-2-ylimidazol-2-yl]methylamino]methyl]-6-methylpyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[[[1-[(4-fluorophenyl)methyl]-5-prop-1-en-2-ylimidazol-2-yl]methylamino]methyl]-6-methylpyridine-4-carboxylate?
The canonical SMILES for methyl 2-[[[1-[(4-fluorophenyl)methyl]-5-prop-1-en-2-ylimidazol-2-yl]methylamino]methyl]-6-methylpyridine-4-carboxylate is C=C(C)c1cnc(CNCc2cc(C(=O)OC)cc(C)n2)n1Cc1ccc(F)cc1.
What is the InChIKey of methyl 2-[[[1-[(4-fluorophenyl)methyl]-5-prop-1-en-2-ylimidazol-2-yl]methylamino]methyl]-6-methylpyridine-4-carboxylate?
The InChIKey is VQOIJWOVNJSSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O2/c1-15(2)21-12-26-22(28(21)14-17-5-7-19(24)8-6-17)13-25-11-20-10-18(23(29)30-4)9-16(3)27-20/h5-10,12,25H,1,11,13-14H2,2-4H3.
What are the key properties of methyl 2-[[[1-[(4-fluorophenyl)methyl]-5-prop-1-en-2-ylimidazol-2-yl]methylamino]methyl]-6-methylpyridine-4-carboxylate?
methyl 2-[[[1-[(4-fluorophenyl)methyl]-5-prop-1-en-2-ylimidazol-2-yl]methylamino]methyl]-6-methylpyridine-4-carboxylate has a molecular weight of 408.48 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[1-[(4-fluorophenyl)methyl]-5-prop-1-en-2-ylimidazol-2-yl]methylamino]methyl]-6-methylpyridine-4-carboxylate is sourced from PubChem (CID 118905489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).