methyl 2-fluoro-5-(2-methylpropylamino)-3-(5-methyl-2-pyridinyl)benzoate

C18H21FN2O2 — CID 67461599

IUPACmethyl 2-fluoro-5-(2-methylpropylamino)-3-(5-methyl-2-pyridinyl)benzoate
SMILESCOC(=O)c1cc(NCC(C)C)cc(-c2ccc(C)cn2)c1F
InChIInChI=1S/C18H21FN2O2/c1-11(2)9-20-13-7-14(16-6-5-12(3)10-21-16)17(19)15(8-13)18(22)23-4/h5-8,10-11,20H,9H2,1-4H3
InChIKeyBGTVVYGOPMUSJT-UHFFFAOYSA-N
MW316.38 g/mol
LogP4.05
Rot. Bonds5

About methyl 2-fluoro-5-(2-methylpropylamino)-3-(5-methyl-2-pyridinyl)benzoate

methyl 2-fluoro-5-(2-methylpropylamino)-3-(5-methyl-2-pyridinyl)benzoate (PubChem CID 67461599) has the molecular formula C18H21FN2O2 and a molecular weight of 316.38 g/mol. Its IUPAC name is methyl 2-fluoro-5-(2-methylpropylamino)-3-(5-methyl-2-pyridinyl)benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-5-(2-methylpropylamino)-3-(5-methyl-2-pyridinyl)benzoate
PubChem CID67461599
Molecular FormulaC18H21FN2O2
Molecular Weight316.38 g/mol
Exact Mass316.16
IUPAC Namemethyl 2-fluoro-5-(2-methylpropylamino)-3-(5-methyl-2-pyridinyl)benzoate
SMILESCOC(=O)c1cc(NCC(C)C)cc(-c2ccc(C)cn2)c1F
InChIInChI=1S/C18H21FN2O2/c1-11(2)9-20-13-7-14(16-6-5-12(3)10-21-16)17(19)15(8-13)18(22)23-4/h5-8,10-11,20H,9H2,1-4H3
InChIKeyBGTVVYGOPMUSJT-UHFFFAOYSA-N
XLogP4.05
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl quinoline-6-carboxylate
CID 736812
Methyl 4-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]benzoate
CID 71283262
4'-(Methoxycarbonyl)-[2,2'-bipyridine]-4-carboxylic acid
CID 25138011
Methyl 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]benzoate
CID 71506022
Methyl 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]benzoate
CID 71529762
3-Methyl-4-[(pyridin-4-ylmethyl)-amino]-benzoic acid
CID 6471268
4,4'-Dimethyl [2,2'-bipyridine]-4,4'-dicarboxylate
CID 326419
methyl 4'-(phenethylcarbamoyl)-[2,2'-bipyridine]-4-carboxylate (N4)
CID 121595845
Methyl 4-[(1-oxidoisonicotinoyl)amino]benzoate
CID 786467
1-Benzyl-4-({[4-(methoxycarbonyl)phenyl]amino}carbonyl)pyridinium chloride
CID 2851263
Tcmdc-123821
CID 279858
methyl 3,3-dimethyl-1-oxo-11-pyridin-4-yl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepine-7-carboxylate
CID 3244998

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-5-(2-methylpropylamino)-3-(5-methyl-2-pyridinyl)benzoate?
The IUPAC name of methyl 2-fluoro-5-(2-methylpropylamino)-3-(5-methyl-2-pyridinyl)benzoate (CID 67461599) is methyl 2-fluoro-5-(2-methylpropylamino)-3-(5-methyl-2-pyridinyl)benzoate.
What is the SMILES notation for methyl 2-fluoro-5-(2-methylpropylamino)-3-(5-methyl-2-pyridinyl)benzoate?
The canonical SMILES for methyl 2-fluoro-5-(2-methylpropylamino)-3-(5-methyl-2-pyridinyl)benzoate is COC(=O)c1cc(NCC(C)C)cc(-c2ccc(C)cn2)c1F.
What is the InChIKey of methyl 2-fluoro-5-(2-methylpropylamino)-3-(5-methyl-2-pyridinyl)benzoate?
The InChIKey is BGTVVYGOPMUSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O2/c1-11(2)9-20-13-7-14(16-6-5-12(3)10-21-16)17(19)15(8-13)18(22)23-4/h5-8,10-11,20H,9H2,1-4H3.
What are the key properties of methyl 2-fluoro-5-(2-methylpropylamino)-3-(5-methyl-2-pyridinyl)benzoate?
methyl 2-fluoro-5-(2-methylpropylamino)-3-(5-methyl-2-pyridinyl)benzoate has a molecular weight of 316.38 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-5-(2-methylpropylamino)-3-(5-methyl-2-pyridinyl)benzoate is sourced from PubChem (CID 67461599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).