5-(cyanomethyl)-4-(cyclopropylmethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid

C14H11F5N2O2 — CID 19813972

IUPAC5-(cyanomethyl)-4-(cyclopropylmethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESN#CCc1c(C(F)(F)F)nc(C(F)F)c(C(=O)O)c1CC1CC1
InChIInChI=1S/C14H11F5N2O2/c15-12(16)10-9(13(22)23)8(5-6-1-2-6)7(3-4-20)11(21-10)14(17,18)19/h6,12H,1-3,5H2,(H,22,23)
InChIKeyHHWLJLTVDBOKPA-UHFFFAOYSA-N
MW334.24 g/mol
LogP3.75
Rot. Bonds5

About 5-(cyanomethyl)-4-(cyclopropylmethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid

5-(cyanomethyl)-4-(cyclopropylmethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 19813972) has the molecular formula C14H11F5N2O2 and a molecular weight of 334.24 g/mol. Its IUPAC name is 5-(cyanomethyl)-4-(cyclopropylmethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-(cyanomethyl)-4-(cyclopropylmethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID19813972
Molecular FormulaC14H11F5N2O2
Molecular Weight334.24 g/mol
Exact Mass334.07
IUPAC Name5-(cyanomethyl)-4-(cyclopropylmethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESN#CCc1c(C(F)(F)F)nc(C(F)F)c(C(=O)O)c1CC1CC1
InChIInChI=1S/C14H11F5N2O2/c15-12(16)10-9(13(22)23)8(5-6-1-2-6)7(3-4-20)11(21-10)14(17,18)19/h6,12H,1-3,5H2,(H,22,23)
InChIKeyHHWLJLTVDBOKPA-UHFFFAOYSA-N
XLogP3.75
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(cyanomethyl)-4-(cyclopropylmethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 5-(cyanomethyl)-4-(cyclopropylmethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid (CID 19813972) is 5-(cyanomethyl)-4-(cyclopropylmethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 5-(cyanomethyl)-4-(cyclopropylmethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 5-(cyanomethyl)-4-(cyclopropylmethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid is N#CCc1c(C(F)(F)F)nc(C(F)F)c(C(=O)O)c1CC1CC1.
What is the InChIKey of 5-(cyanomethyl)-4-(cyclopropylmethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is HHWLJLTVDBOKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F5N2O2/c15-12(16)10-9(13(22)23)8(5-6-1-2-6)7(3-4-20)11(21-10)14(17,18)19/h6,12H,1-3,5H2,(H,22,23).
What are the key properties of 5-(cyanomethyl)-4-(cyclopropylmethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
5-(cyanomethyl)-4-(cyclopropylmethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 334.24 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyanomethyl)-4-(cyclopropylmethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 19813972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).