2-[2-fluoroethyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxylic acid

C17H26FN3O4S — CID 59651118

IUPAC2-[2-fluoroethyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxylic acid
SMILESCC1CC1CN(CCF)c1cc(C(=O)O)cc(N(C)S(=O)(=O)C(C)C)n1
InChIInChI=1S/C17H26FN3O4S/c1-11(2)26(24,25)20(4)15-8-13(17(22)23)9-16(19-15)21(6-5-18)10-14-7-12(14)3/h8-9,11-12,14H,5-7,10H2,1-4H3,(H,22,23)
InChIKeyMTHKGYGDFIFFDG-UHFFFAOYSA-N
MW387.48 g/mol
LogP2.39
Rot. Bonds9

About 2-[2-fluoroethyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxylic acid

2-[2-fluoroethyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxylic acid (PubChem CID 59651118) has the molecular formula C17H26FN3O4S and a molecular weight of 387.48 g/mol. Its IUPAC name is 2-[2-fluoroethyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-fluoroethyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxylic acid
PubChem CID59651118
Molecular FormulaC17H26FN3O4S
Molecular Weight387.48 g/mol
Exact Mass387.16
IUPAC Name2-[2-fluoroethyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxylic acid
SMILESCC1CC1CN(CCF)c1cc(C(=O)O)cc(N(C)S(=O)(=O)C(C)C)n1
InChIInChI=1S/C17H26FN3O4S/c1-11(2)26(24,25)20(4)15-8-13(17(22)23)9-16(19-15)21(6-5-18)10-14-7-12(14)3/h8-9,11-12,14H,5-7,10H2,1-4H3,(H,22,23)
InChIKeyMTHKGYGDFIFFDG-UHFFFAOYSA-N
XLogP2.39
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoroethyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxylic acid?
The IUPAC name of 2-[2-fluoroethyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxylic acid (CID 59651118) is 2-[2-fluoroethyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[2-fluoroethyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[2-fluoroethyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxylic acid is CC1CC1CN(CCF)c1cc(C(=O)O)cc(N(C)S(=O)(=O)C(C)C)n1.
What is the InChIKey of 2-[2-fluoroethyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxylic acid?
The InChIKey is MTHKGYGDFIFFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN3O4S/c1-11(2)26(24,25)20(4)15-8-13(17(22)23)9-16(19-15)21(6-5-18)10-14-7-12(14)3/h8-9,11-12,14H,5-7,10H2,1-4H3,(H,22,23).
What are the key properties of 2-[2-fluoroethyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxylic acid?
2-[2-fluoroethyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxylic acid has a molecular weight of 387.48 g/mol, XLogP of 2.39, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoroethyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxylic acid is sourced from PubChem (CID 59651118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).