6-[benzyl-[(2-methylcyclopropyl)methyl]amino]-3-fluoro-2-[methyl(methylsulfinyl)amino]pyridine-4-carboxylic acid

C20H24FN3O3S — CID 70325492

IUPAC6-[benzyl-[(2-methylcyclopropyl)methyl]amino]-3-fluoro-2-[methyl(methylsulfinyl)amino]pyridine-4-carboxylic acid
SMILESCC1CC1CN(Cc1ccccc1)c1cc(C(=O)O)c(F)c(N(C)S(C)=O)n1
InChIInChI=1S/C20H24FN3O3S/c1-13-9-15(13)12-24(11-14-7-5-4-6-8-14)17-10-16(20(25)26)18(21)19(22-17)23(2)28(3)27/h4-8,10,13,15H,9,11-12H2,1-3H3,(H,25,26)
InChIKeyMABNBFNOXDACQO-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.31
Rot. Bonds8

About 6-[benzyl-[(2-methylcyclopropyl)methyl]amino]-3-fluoro-2-[methyl(methylsulfinyl)amino]pyridine-4-carboxylic acid

6-[benzyl-[(2-methylcyclopropyl)methyl]amino]-3-fluoro-2-[methyl(methylsulfinyl)amino]pyridine-4-carboxylic acid (PubChem CID 70325492) has the molecular formula C20H24FN3O3S and a molecular weight of 405.50 g/mol. Its IUPAC name is 6-[benzyl-[(2-methylcyclopropyl)methyl]amino]-3-fluoro-2-[methyl(methylsulfinyl)amino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name6-[benzyl-[(2-methylcyclopropyl)methyl]amino]-3-fluoro-2-[methyl(methylsulfinyl)amino]pyridine-4-carboxylic acid
PubChem CID70325492
Molecular FormulaC20H24FN3O3S
Molecular Weight405.50 g/mol
Exact Mass405.15
IUPAC Name6-[benzyl-[(2-methylcyclopropyl)methyl]amino]-3-fluoro-2-[methyl(methylsulfinyl)amino]pyridine-4-carboxylic acid
SMILESCC1CC1CN(Cc1ccccc1)c1cc(C(=O)O)c(F)c(N(C)S(C)=O)n1
InChIInChI=1S/C20H24FN3O3S/c1-13-9-15(13)12-24(11-14-7-5-4-6-8-14)17-10-16(20(25)26)18(21)19(22-17)23(2)28(3)27/h4-8,10,13,15H,9,11-12H2,1-3H3,(H,25,26)
InChIKeyMABNBFNOXDACQO-UHFFFAOYSA-N
XLogP3.31
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[benzyl-[(2-methylcyclopropyl)methyl]amino]-3-fluoro-2-[methyl(methylsulfinyl)amino]pyridine-4-carboxylic acid with MolForge

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Related Compounds

2-(3-Methylpiperidin-1-yl)pyridine-4-carboxylic acid
CID 6496940
2-[(3-Fluorophenyl)methylamino]pyridine-4-carboxylic acid
CID 28970945
2-(Diethylamino)-6-methylisonicotinic acid
CID 58418055
2-Fluoro-6-(pyrrolidin-1-yl)isonicotinic acid
CID 46318079
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-[2-methoxyethyl(methylsulfonyl)amino]pyridine-4-carboxylic acid
CID 59028363
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
2-(N-[(2S)-butan-2-yl]anilino)-6-(2,2-difluoropropyl)pyridine-4-carboxylic acid
CID 69347017

Frequently Asked Questions

What is the IUPAC name of 6-[benzyl-[(2-methylcyclopropyl)methyl]amino]-3-fluoro-2-[methyl(methylsulfinyl)amino]pyridine-4-carboxylic acid?
The IUPAC name of 6-[benzyl-[(2-methylcyclopropyl)methyl]amino]-3-fluoro-2-[methyl(methylsulfinyl)amino]pyridine-4-carboxylic acid (CID 70325492) is 6-[benzyl-[(2-methylcyclopropyl)methyl]amino]-3-fluoro-2-[methyl(methylsulfinyl)amino]pyridine-4-carboxylic acid.
What is the SMILES notation for 6-[benzyl-[(2-methylcyclopropyl)methyl]amino]-3-fluoro-2-[methyl(methylsulfinyl)amino]pyridine-4-carboxylic acid?
The canonical SMILES for 6-[benzyl-[(2-methylcyclopropyl)methyl]amino]-3-fluoro-2-[methyl(methylsulfinyl)amino]pyridine-4-carboxylic acid is CC1CC1CN(Cc1ccccc1)c1cc(C(=O)O)c(F)c(N(C)S(C)=O)n1.
What is the InChIKey of 6-[benzyl-[(2-methylcyclopropyl)methyl]amino]-3-fluoro-2-[methyl(methylsulfinyl)amino]pyridine-4-carboxylic acid?
The InChIKey is MABNBFNOXDACQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O3S/c1-13-9-15(13)12-24(11-14-7-5-4-6-8-14)17-10-16(20(25)26)18(21)19(22-17)23(2)28(3)27/h4-8,10,13,15H,9,11-12H2,1-3H3,(H,25,26).
What are the key properties of 6-[benzyl-[(2-methylcyclopropyl)methyl]amino]-3-fluoro-2-[methyl(methylsulfinyl)amino]pyridine-4-carboxylic acid?
6-[benzyl-[(2-methylcyclopropyl)methyl]amino]-3-fluoro-2-[methyl(methylsulfinyl)amino]pyridine-4-carboxylic acid has a molecular weight of 405.50 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[benzyl-[(2-methylcyclopropyl)methyl]amino]-3-fluoro-2-[methyl(methylsulfinyl)amino]pyridine-4-carboxylic acid is sourced from PubChem (CID 70325492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).