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

C17H25F2N3O4S — CID 59651094

IUPAC2-[2,2-difluoroethyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxylic acid
SMILESCC1CC1CN(CC(F)F)c1cc(C(=O)O)cc(N(C)S(=O)(=O)C(C)C)n1
InChIInChI=1S/C17H25F2N3O4S/c1-10(2)27(25,26)21(4)15-6-12(17(23)24)7-16(20-15)22(9-14(18)19)8-13-5-11(13)3/h6-7,10-11,13-14H,5,8-9H2,1-4H3,(H,23,24)
InChIKeyPTQWICUZUMLGJH-UHFFFAOYSA-N
MW405.47 g/mol
LogP2.68
Rot. Bonds9

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

2-[2,2-difluoroethyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxylic acid (PubChem CID 59651094) has the molecular formula C17H25F2N3O4S and a molecular weight of 405.47 g/mol. Its IUPAC name is 2-[2,2-difluoroethyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[2,2-difluoroethyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxylic acid
PubChem CID59651094
Molecular FormulaC17H25F2N3O4S
Molecular Weight405.47 g/mol
Exact Mass405.15
IUPAC Name2-[2,2-difluoroethyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxylic acid
SMILESCC1CC1CN(CC(F)F)c1cc(C(=O)O)cc(N(C)S(=O)(=O)C(C)C)n1
InChIInChI=1S/C17H25F2N3O4S/c1-10(2)27(25,26)21(4)15-6-12(17(23)24)7-16(20-15)22(9-14(18)19)8-13-5-11(13)3/h6-7,10-11,13-14H,5,8-9H2,1-4H3,(H,23,24)
InChIKeyPTQWICUZUMLGJH-UHFFFAOYSA-N
XLogP2.68
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 52.68
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(propan-2-ylsulfonyl)amino]pyridine-4-carboxylic acid?
The IUPAC name of 2-[2,2-difluoroethyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxylic acid (CID 59651094) is 2-[2,2-difluoroethyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[2,2-difluoroethyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[2,2-difluoroethyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxylic acid is CC1CC1CN(CC(F)F)c1cc(C(=O)O)cc(N(C)S(=O)(=O)C(C)C)n1.
What is the InChIKey of 2-[2,2-difluoroethyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxylic acid?
The InChIKey is PTQWICUZUMLGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F2N3O4S/c1-10(2)27(25,26)21(4)15-6-12(17(23)24)7-16(20-15)22(9-14(18)19)8-13-5-11(13)3/h6-7,10-11,13-14H,5,8-9H2,1-4H3,(H,23,24).
What are the key properties of 2-[2,2-difluoroethyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxylic acid?
2-[2,2-difluoroethyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxylic acid has a molecular weight of 405.47 g/mol, XLogP of 2.68, 9 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(propan-2-ylsulfonyl)amino]pyridine-4-carboxylic acid is sourced from PubChem (CID 59651094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).