methyl 4-(3-cyano-4-fluoroanilino)-7-methyl-1,8-naphthyridine-3-carboxylate

C18H13FN4O2 — CID 53132063

IUPACmethyl 4-(3-cyano-4-fluoroanilino)-7-methyl-1,8-naphthyridine-3-carboxylate
SMILESCOC(=O)c1cnc2nc(C)ccc2c1Nc1ccc(F)c(C#N)c1
InChIInChI=1S/C18H13FN4O2/c1-10-3-5-13-16(14(18(24)25-2)9-21-17(13)22-10)23-12-4-6-15(19)11(7-12)8-20/h3-7,9H,1-2H3,(H,21,22,23)
InChIKeyHAALAQDCCBACQD-UHFFFAOYSA-N
MW336.33 g/mol
LogP3.48
Rot. Bonds3

About methyl 4-(3-cyano-4-fluoroanilino)-7-methyl-1,8-naphthyridine-3-carboxylate

methyl 4-(3-cyano-4-fluoroanilino)-7-methyl-1,8-naphthyridine-3-carboxylate (PubChem CID 53132063) has the molecular formula C18H13FN4O2 and a molecular weight of 336.33 g/mol. Its IUPAC name is methyl 4-(3-cyano-4-fluoroanilino)-7-methyl-1,8-naphthyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-cyano-4-fluoroanilino)-7-methyl-1,8-naphthyridine-3-carboxylate
PubChem CID53132063
Molecular FormulaC18H13FN4O2
Molecular Weight336.33 g/mol
Exact Mass336.10
IUPAC Namemethyl 4-(3-cyano-4-fluoroanilino)-7-methyl-1,8-naphthyridine-3-carboxylate
SMILESCOC(=O)c1cnc2nc(C)ccc2c1Nc1ccc(F)c(C#N)c1
InChIInChI=1S/C18H13FN4O2/c1-10-3-5-13-16(14(18(24)25-2)9-21-17(13)22-10)23-12-4-6-15(19)11(7-12)8-20/h3-7,9H,1-2H3,(H,21,22,23)
InChIKeyHAALAQDCCBACQD-UHFFFAOYSA-N
XLogP3.48
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-cyano-4-fluoroanilino)-7-methyl-1,8-naphthyridine-3-carboxylate?
The IUPAC name of methyl 4-(3-cyano-4-fluoroanilino)-7-methyl-1,8-naphthyridine-3-carboxylate (CID 53132063) is methyl 4-(3-cyano-4-fluoroanilino)-7-methyl-1,8-naphthyridine-3-carboxylate.
What is the SMILES notation for methyl 4-(3-cyano-4-fluoroanilino)-7-methyl-1,8-naphthyridine-3-carboxylate?
The canonical SMILES for methyl 4-(3-cyano-4-fluoroanilino)-7-methyl-1,8-naphthyridine-3-carboxylate is COC(=O)c1cnc2nc(C)ccc2c1Nc1ccc(F)c(C#N)c1.
What is the InChIKey of methyl 4-(3-cyano-4-fluoroanilino)-7-methyl-1,8-naphthyridine-3-carboxylate?
The InChIKey is HAALAQDCCBACQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN4O2/c1-10-3-5-13-16(14(18(24)25-2)9-21-17(13)22-10)23-12-4-6-15(19)11(7-12)8-20/h3-7,9H,1-2H3,(H,21,22,23).
What are the key properties of methyl 4-(3-cyano-4-fluoroanilino)-7-methyl-1,8-naphthyridine-3-carboxylate?
methyl 4-(3-cyano-4-fluoroanilino)-7-methyl-1,8-naphthyridine-3-carboxylate has a molecular weight of 336.33 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-cyano-4-fluoroanilino)-7-methyl-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 53132063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).