methyl 2-(difluoromethyl)-5-(methylcarbamoyl)-4-(propan-2-ylamino)-6-(trifluoromethyl)pyridine-3-carboxylate

C14H16F5N3O3 — CID 14013943

IUPACmethyl 2-(difluoromethyl)-5-(methylcarbamoyl)-4-(propan-2-ylamino)-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCNC(=O)c1c(C(F)(F)F)nc(C(F)F)c(C(=O)OC)c1NC(C)C
InChIInChI=1S/C14H16F5N3O3/c1-5(2)21-8-6(13(24)25-4)9(11(15)16)22-10(14(17,18)19)7(8)12(23)20-3/h5,11H,1-4H3,(H,20,23)(H,21,22)
InChIKeyADZDKNQQFICGAC-UHFFFAOYSA-N
MW369.29 g/mol
LogP3.00
Rot. Bonds5

About methyl 2-(difluoromethyl)-5-(methylcarbamoyl)-4-(propan-2-ylamino)-6-(trifluoromethyl)pyridine-3-carboxylate

methyl 2-(difluoromethyl)-5-(methylcarbamoyl)-4-(propan-2-ylamino)-6-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 14013943) has the molecular formula C14H16F5N3O3 and a molecular weight of 369.29 g/mol. Its IUPAC name is methyl 2-(difluoromethyl)-5-(methylcarbamoyl)-4-(propan-2-ylamino)-6-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(difluoromethyl)-5-(methylcarbamoyl)-4-(propan-2-ylamino)-6-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID14013943
Molecular FormulaC14H16F5N3O3
Molecular Weight369.29 g/mol
Exact Mass369.11
IUPAC Namemethyl 2-(difluoromethyl)-5-(methylcarbamoyl)-4-(propan-2-ylamino)-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCNC(=O)c1c(C(F)(F)F)nc(C(F)F)c(C(=O)OC)c1NC(C)C
InChIInChI=1S/C14H16F5N3O3/c1-5(2)21-8-6(13(24)25-4)9(11(15)16)22-10(14(17,18)19)7(8)12(23)20-3/h5,11H,1-4H3,(H,20,23)(H,21,22)
InChIKeyADZDKNQQFICGAC-UHFFFAOYSA-N
XLogP3.00
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.29
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-O-ethyl 5-O-methyl 2-(difluoromethyl)-4-(propan-2-ylamino)-6-(trifluoromethyl)pyridine-3,5-dicarboxylate
CID 14013820
methyl 5-amino-2-(difluoromethyl)-4-methyl-6-(trifluoromethyl)pyridine-3-carboxylate
CID 174316175
4-(aziridin-1-yl)-6-(difluoromethyl)-5-methoxycarbonyl-2-(trifluoromethyl)pyridine-3-carboxylic acid
CID 88600985
2-[6-(difluoromethyl)-5-methoxycarbonyl-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl]-2-oxoacetic acid
CID 57258105
6-(difluoromethyl)-5-methoxycarbonyl-4-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid
CID 88600987
methyl 5-(2-chloro-2-oxoacetyl)-2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 174519418
methyl 5-bromo-6-(difluoromethyl)-4-ethyl-2-(trifluoromethyl)pyridine-3-carboxylate
CID 15117644
methyl 2-(difluoromethyl)-5-[[6-(difluoromethyl)-5-methoxycarbonyl-4-(2-methylpropyl)-2-(trifluoromethyl)-3-pyridinyl]sulfanylcarbonyl]-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 22668788
methyl 5-amino-6-(difluoromethyl)-2-(trifluoromethyl)pyridine-3-carboxylate
CID 134684977
methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyrimidine-2-carbothioyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 54502979
methyl 2-(difluoromethyl)-5-hydroxy-6-(trifluoromethyl)pyridine-3-carboxylate
CID 133102502
methyl 6-(difluoromethyl)-4-(2-methylpropyl)-5-(3-methylpyrazole-1-carbonyl)-2-(trifluoromethyl)pyridine-3-carboxylate
CID 15055485

Frequently Asked Questions

What is the IUPAC name of methyl 2-(difluoromethyl)-5-(methylcarbamoyl)-4-(propan-2-ylamino)-6-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 2-(difluoromethyl)-5-(methylcarbamoyl)-4-(propan-2-ylamino)-6-(trifluoromethyl)pyridine-3-carboxylate (CID 14013943) is methyl 2-(difluoromethyl)-5-(methylcarbamoyl)-4-(propan-2-ylamino)-6-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-(difluoromethyl)-5-(methylcarbamoyl)-4-(propan-2-ylamino)-6-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 2-(difluoromethyl)-5-(methylcarbamoyl)-4-(propan-2-ylamino)-6-(trifluoromethyl)pyridine-3-carboxylate is CNC(=O)c1c(C(F)(F)F)nc(C(F)F)c(C(=O)OC)c1NC(C)C.
What is the InChIKey of methyl 2-(difluoromethyl)-5-(methylcarbamoyl)-4-(propan-2-ylamino)-6-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is ADZDKNQQFICGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F5N3O3/c1-5(2)21-8-6(13(24)25-4)9(11(15)16)22-10(14(17,18)19)7(8)12(23)20-3/h5,11H,1-4H3,(H,20,23)(H,21,22).
What are the key properties of methyl 2-(difluoromethyl)-5-(methylcarbamoyl)-4-(propan-2-ylamino)-6-(trifluoromethyl)pyridine-3-carboxylate?
methyl 2-(difluoromethyl)-5-(methylcarbamoyl)-4-(propan-2-ylamino)-6-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 369.29 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(difluoromethyl)-5-(methylcarbamoyl)-4-(propan-2-ylamino)-6-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 14013943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).