2-[[2-(aminosulfanylamino)-3-fluoro-4-pyridinyl]methyl]-5-(2-fluoro-4-methylanilino)pyridine-4-carboxamide

C19H18F2N6OS — CID 166677473

IUPAC2-[[2-(aminosulfanylamino)-3-fluoro-4-pyridinyl]methyl]-5-(2-fluoro-4-methylanilino)pyridine-4-carboxamide
SMILESCc1ccc(Nc2cnc(Cc3ccnc(NSN)c3F)cc2C(N)=O)c(F)c1
InChIInChI=1S/C19H18F2N6OS/c1-10-2-3-15(14(20)6-10)26-16-9-25-12(8-13(16)18(22)28)7-11-4-5-24-19(17(11)21)27-29-23/h2-6,8-9,26H,7,23H2,1H3,(H2,22,28)(H,24,27)
InChIKeyUXDJDNLYZKETNT-UHFFFAOYSA-N
MW416.46 g/mol
LogP3.43
Rot. Bonds7

About 2-[[2-(aminosulfanylamino)-3-fluoro-4-pyridinyl]methyl]-5-(2-fluoro-4-methylanilino)pyridine-4-carboxamide

2-[[2-(aminosulfanylamino)-3-fluoro-4-pyridinyl]methyl]-5-(2-fluoro-4-methylanilino)pyridine-4-carboxamide (PubChem CID 166677473) has the molecular formula C19H18F2N6OS and a molecular weight of 416.46 g/mol. Its IUPAC name is 2-[[2-(aminosulfanylamino)-3-fluoro-4-pyridinyl]methyl]-5-(2-fluoro-4-methylanilino)pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[[2-(aminosulfanylamino)-3-fluoro-4-pyridinyl]methyl]-5-(2-fluoro-4-methylanilino)pyridine-4-carboxamide
PubChem CID166677473
Molecular FormulaC19H18F2N6OS
Molecular Weight416.46 g/mol
Exact Mass416.12
IUPAC Name2-[[2-(aminosulfanylamino)-3-fluoro-4-pyridinyl]methyl]-5-(2-fluoro-4-methylanilino)pyridine-4-carboxamide
SMILESCc1ccc(Nc2cnc(Cc3ccnc(NSN)c3F)cc2C(N)=O)c(F)c1
InChIInChI=1S/C19H18F2N6OS/c1-10-2-3-15(14(20)6-10)26-16-9-25-12(8-13(16)18(22)28)7-11-4-5-24-19(17(11)21)27-29-23/h2-6,8-9,26H,7,23H2,1H3,(H2,22,28)(H,24,27)
InChIKeyUXDJDNLYZKETNT-UHFFFAOYSA-N
XLogP3.43
TPSA118.95 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(aminosulfanylamino)-3-fluoro-4-pyridinyl]methyl]-5-(2-fluoro-4-methylanilino)pyridine-4-carboxamide?
The IUPAC name of 2-[[2-(aminosulfanylamino)-3-fluoro-4-pyridinyl]methyl]-5-(2-fluoro-4-methylanilino)pyridine-4-carboxamide (CID 166677473) is 2-[[2-(aminosulfanylamino)-3-fluoro-4-pyridinyl]methyl]-5-(2-fluoro-4-methylanilino)pyridine-4-carboxamide.
What is the SMILES notation for 2-[[2-(aminosulfanylamino)-3-fluoro-4-pyridinyl]methyl]-5-(2-fluoro-4-methylanilino)pyridine-4-carboxamide?
The canonical SMILES for 2-[[2-(aminosulfanylamino)-3-fluoro-4-pyridinyl]methyl]-5-(2-fluoro-4-methylanilino)pyridine-4-carboxamide is Cc1ccc(Nc2cnc(Cc3ccnc(NSN)c3F)cc2C(N)=O)c(F)c1.
What is the InChIKey of 2-[[2-(aminosulfanylamino)-3-fluoro-4-pyridinyl]methyl]-5-(2-fluoro-4-methylanilino)pyridine-4-carboxamide?
The InChIKey is UXDJDNLYZKETNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N6OS/c1-10-2-3-15(14(20)6-10)26-16-9-25-12(8-13(16)18(22)28)7-11-4-5-24-19(17(11)21)27-29-23/h2-6,8-9,26H,7,23H2,1H3,(H2,22,28)(H,24,27).
What are the key properties of 2-[[2-(aminosulfanylamino)-3-fluoro-4-pyridinyl]methyl]-5-(2-fluoro-4-methylanilino)pyridine-4-carboxamide?
2-[[2-(aminosulfanylamino)-3-fluoro-4-pyridinyl]methyl]-5-(2-fluoro-4-methylanilino)pyridine-4-carboxamide has a molecular weight of 416.46 g/mol, XLogP of 3.43, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(aminosulfanylamino)-3-fluoro-4-pyridinyl]methyl]-5-(2-fluoro-4-methylanilino)pyridine-4-carboxamide is sourced from PubChem (CID 166677473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).