2-[2,2-difluoroethyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxylic acid

C15H21F2N3O4S — CID 59651114

IUPAC2-[2,2-difluoroethyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxylic acid
SMILESCC1CC1CN(CC(F)F)c1cc(C(=O)O)cc(N(C)S(C)(=O)=O)n1
InChIInChI=1S/C15H21F2N3O4S/c1-9-4-11(9)7-20(8-12(16)17)14-6-10(15(21)22)5-13(18-14)19(2)25(3,23)24/h5-6,9,11-12H,4,7-8H2,1-3H3,(H,21,22)
InChIKeyBFGZLBFIXHVQJX-UHFFFAOYSA-N
MW377.41 g/mol
LogP1.90
Rot. Bonds8

About 2-[2,2-difluoroethyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxylic acid

2-[2,2-difluoroethyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxylic acid (PubChem CID 59651114) has the molecular formula C15H21F2N3O4S and a molecular weight of 377.41 g/mol. Its IUPAC name is 2-[2,2-difluoroethyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[2,2-difluoroethyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxylic acid
PubChem CID59651114
Molecular FormulaC15H21F2N3O4S
Molecular Weight377.41 g/mol
Exact Mass377.12
IUPAC Name2-[2,2-difluoroethyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxylic acid
SMILESCC1CC1CN(CC(F)F)c1cc(C(=O)O)cc(N(C)S(C)(=O)=O)n1
InChIInChI=1S/C15H21F2N3O4S/c1-9-4-11(9)7-20(8-12(16)17)14-6-10(15(21)22)5-13(18-14)19(2)25(3,23)24/h5-6,9,11-12H,4,7-8H2,1-3H3,(H,21,22)
InChIKeyBFGZLBFIXHVQJX-UHFFFAOYSA-N
XLogP1.90
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2,2-difluoroethyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxylic acid?
The IUPAC name of 2-[2,2-difluoroethyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxylic acid (CID 59651114) is 2-[2,2-difluoroethyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[2,2-difluoroethyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[2,2-difluoroethyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxylic acid is CC1CC1CN(CC(F)F)c1cc(C(=O)O)cc(N(C)S(C)(=O)=O)n1.
What is the InChIKey of 2-[2,2-difluoroethyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxylic acid?
The InChIKey is BFGZLBFIXHVQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2N3O4S/c1-9-4-11(9)7-20(8-12(16)17)14-6-10(15(21)22)5-13(18-14)19(2)25(3,23)24/h5-6,9,11-12H,4,7-8H2,1-3H3,(H,21,22).
What are the key properties of 2-[2,2-difluoroethyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxylic acid?
2-[2,2-difluoroethyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxylic acid has a molecular weight of 377.41 g/mol, XLogP of 1.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-difluoroethyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxylic acid is sourced from PubChem (CID 59651114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).