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

C17H25F2N3O5S — CID 59028363

IUPAC2-[2,2-difluoroethyl-[(2-methylcyclopropyl)methyl]amino]-6-[2-methoxyethyl(methylsulfonyl)amino]pyridine-4-carboxylic acid
SMILESCOCCN(c1cc(C(=O)O)cc(N(CC(F)F)CC2CC2C)n1)S(C)(=O)=O
InChIInChI=1S/C17H25F2N3O5S/c1-11-6-13(11)9-21(10-14(18)19)15-7-12(17(23)24)8-16(20-15)22(4-5-27-2)28(3,25)26/h7-8,11,13-14H,4-6,9-10H2,1-3H3,(H,23,24)
InChIKeyJYLNMLWLKXUISH-UHFFFAOYSA-N
MW421.47 g/mol
LogP1.92
Rot. Bonds11

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

2-[2,2-difluoroethyl-[(2-methylcyclopropyl)methyl]amino]-6-[2-methoxyethyl(methylsulfonyl)amino]pyridine-4-carboxylic acid (PubChem CID 59028363) has the molecular formula C17H25F2N3O5S and a molecular weight of 421.47 g/mol. Its IUPAC name is 2-[2,2-difluoroethyl-[(2-methylcyclopropyl)methyl]amino]-6-[2-methoxyethyl(methylsulfonyl)amino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[2,2-difluoroethyl-[(2-methylcyclopropyl)methyl]amino]-6-[2-methoxyethyl(methylsulfonyl)amino]pyridine-4-carboxylic acid
PubChem CID59028363
Molecular FormulaC17H25F2N3O5S
Molecular Weight421.47 g/mol
Exact Mass421.15
IUPAC Name2-[2,2-difluoroethyl-[(2-methylcyclopropyl)methyl]amino]-6-[2-methoxyethyl(methylsulfonyl)amino]pyridine-4-carboxylic acid
SMILESCOCCN(c1cc(C(=O)O)cc(N(CC(F)F)CC2CC2C)n1)S(C)(=O)=O
InChIInChI=1S/C17H25F2N3O5S/c1-11-6-13(11)9-21(10-14(18)19)15-7-12(17(23)24)8-16(20-15)22(4-5-27-2)28(3,25)26/h7-8,11,13-14H,4-6,9-10H2,1-3H3,(H,23,24)
InChIKeyJYLNMLWLKXUISH-UHFFFAOYSA-N
XLogP1.92
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[2-(4-Fluorophenyl)ethylamino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxylic acid
CID 57723089
6-[Benzyl-[(2-methylcyclopropyl)methyl]amino]-3-fluoro-2-[methyl(methylsulfonyl)amino]pyridine-4-carboxylic acid
CID 59028285
3-Fluoro-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-[methyl(methylsulfonyl)amino]pyridine-4-carboxylic acid
CID 59028286
2-[2,2-Difluoroethyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxylic acid
CID 59651094
2-[2,2-Difluoroethyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxylic acid
CID 59651114
2-[2-Fluoroethyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxylic acid
CID 59651118
6-[benzyl-[[(1R,2R)-2-methylcyclopropyl]methyl]amino]-3-fluoro-2-[methyl(methylsulfonyl)amino]pyridine-4-carboxylic acid
CID 69518697
3-fluoro-6-[2-methoxyethyl-[[(1R,2R)-2-methylcyclopropyl]methyl]amino]-2-[methyl(methylsulfonyl)amino]pyridine-4-carboxylic acid
CID 69519675
6-[Benzyl-[(2-methylcyclopropyl)methyl]amino]-3-fluoro-2-[methyl(methylsulfinyl)amino]pyridine-4-carboxylic acid
CID 70325492
2-[2,2-Difluoroethyl-[(2-methylcyclopropyl)methyl]amino]-6-[2-methoxyethyl(methylsulfinyl)amino]pyridine-4-carboxylic acid
CID 88271767
3-Fluoro-2-(methanesulfonamido)-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]pyridine-4-carboxylic acid
CID 140112204
2-(1,1-Dioxo-1,4-thiazinan-4-yl)-6-fluoropyridine-4-carboxylic acid
CID 169313769

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-difluoroethyl-[(2-methylcyclopropyl)methyl]amino]-6-[2-methoxyethyl(methylsulfonyl)amino]pyridine-4-carboxylic acid?
The IUPAC name of 2-[2,2-difluoroethyl-[(2-methylcyclopropyl)methyl]amino]-6-[2-methoxyethyl(methylsulfonyl)amino]pyridine-4-carboxylic acid (CID 59028363) is 2-[2,2-difluoroethyl-[(2-methylcyclopropyl)methyl]amino]-6-[2-methoxyethyl(methylsulfonyl)amino]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[2,2-difluoroethyl-[(2-methylcyclopropyl)methyl]amino]-6-[2-methoxyethyl(methylsulfonyl)amino]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[2,2-difluoroethyl-[(2-methylcyclopropyl)methyl]amino]-6-[2-methoxyethyl(methylsulfonyl)amino]pyridine-4-carboxylic acid is COCCN(c1cc(C(=O)O)cc(N(CC(F)F)CC2CC2C)n1)S(C)(=O)=O.
What is the InChIKey of 2-[2,2-difluoroethyl-[(2-methylcyclopropyl)methyl]amino]-6-[2-methoxyethyl(methylsulfonyl)amino]pyridine-4-carboxylic acid?
The InChIKey is JYLNMLWLKXUISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F2N3O5S/c1-11-6-13(11)9-21(10-14(18)19)15-7-12(17(23)24)8-16(20-15)22(4-5-27-2)28(3,25)26/h7-8,11,13-14H,4-6,9-10H2,1-3H3,(H,23,24).
What are the key properties of 2-[2,2-difluoroethyl-[(2-methylcyclopropyl)methyl]amino]-6-[2-methoxyethyl(methylsulfonyl)amino]pyridine-4-carboxylic acid?
2-[2,2-difluoroethyl-[(2-methylcyclopropyl)methyl]amino]-6-[2-methoxyethyl(methylsulfonyl)amino]pyridine-4-carboxylic acid has a molecular weight of 421.47 g/mol, XLogP of 1.92, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-difluoroethyl-[(2-methylcyclopropyl)methyl]amino]-6-[2-methoxyethyl(methylsulfonyl)amino]pyridine-4-carboxylic acid is sourced from PubChem (CID 59028363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).