4-(3-fluoro-2-methylanilino)-N-methyl-6-[(4-methylsulfanyl-2-pyridinyl)amino]pyridine-3-carboxamide

C20H20FN5OS — CID 121284857

IUPAC4-(3-fluoro-2-methylanilino)-N-methyl-6-[(4-methylsulfanyl-2-pyridinyl)amino]pyridine-3-carboxamide
SMILESCNC(=O)c1cnc(Nc2cc(SC)ccn2)cc1Nc1cccc(F)c1C
InChIInChI=1S/C20H20FN5OS/c1-12-15(21)5-4-6-16(12)25-17-10-19(24-11-14(17)20(27)22-2)26-18-9-13(28-3)7-8-23-18/h4-11H,1-3H3,(H,22,27)(H2,23,24,25,26)
InChIKeyKDUGMPRQJTYLHV-UHFFFAOYSA-N
MW397.48 g/mol
LogP4.49
Rot. Bonds6

About 4-(3-fluoro-2-methylanilino)-N-methyl-6-[(4-methylsulfanyl-2-pyridinyl)amino]pyridine-3-carboxamide

4-(3-fluoro-2-methylanilino)-N-methyl-6-[(4-methylsulfanyl-2-pyridinyl)amino]pyridine-3-carboxamide (PubChem CID 121284857) has the molecular formula C20H20FN5OS and a molecular weight of 397.48 g/mol. Its IUPAC name is 4-(3-fluoro-2-methylanilino)-N-methyl-6-[(4-methylsulfanyl-2-pyridinyl)amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-(3-fluoro-2-methylanilino)-N-methyl-6-[(4-methylsulfanyl-2-pyridinyl)amino]pyridine-3-carboxamide
PubChem CID121284857
Molecular FormulaC20H20FN5OS
Molecular Weight397.48 g/mol
Exact Mass397.14
IUPAC Name4-(3-fluoro-2-methylanilino)-N-methyl-6-[(4-methylsulfanyl-2-pyridinyl)amino]pyridine-3-carboxamide
SMILESCNC(=O)c1cnc(Nc2cc(SC)ccn2)cc1Nc1cccc(F)c1C
InChIInChI=1S/C20H20FN5OS/c1-12-15(21)5-4-6-16(12)25-17-10-19(24-11-14(17)20(27)22-2)26-18-9-13(28-3)7-8-23-18/h4-11H,1-3H3,(H,22,27)(H2,23,24,25,26)
InChIKeyKDUGMPRQJTYLHV-UHFFFAOYSA-N
XLogP4.49
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-2-methylanilino)-N-methyl-6-[(4-methylsulfanyl-2-pyridinyl)amino]pyridine-3-carboxamide?
The IUPAC name of 4-(3-fluoro-2-methylanilino)-N-methyl-6-[(4-methylsulfanyl-2-pyridinyl)amino]pyridine-3-carboxamide (CID 121284857) is 4-(3-fluoro-2-methylanilino)-N-methyl-6-[(4-methylsulfanyl-2-pyridinyl)amino]pyridine-3-carboxamide.
What is the SMILES notation for 4-(3-fluoro-2-methylanilino)-N-methyl-6-[(4-methylsulfanyl-2-pyridinyl)amino]pyridine-3-carboxamide?
The canonical SMILES for 4-(3-fluoro-2-methylanilino)-N-methyl-6-[(4-methylsulfanyl-2-pyridinyl)amino]pyridine-3-carboxamide is CNC(=O)c1cnc(Nc2cc(SC)ccn2)cc1Nc1cccc(F)c1C.
What is the InChIKey of 4-(3-fluoro-2-methylanilino)-N-methyl-6-[(4-methylsulfanyl-2-pyridinyl)amino]pyridine-3-carboxamide?
The InChIKey is KDUGMPRQJTYLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5OS/c1-12-15(21)5-4-6-16(12)25-17-10-19(24-11-14(17)20(27)22-2)26-18-9-13(28-3)7-8-23-18/h4-11H,1-3H3,(H,22,27)(H2,23,24,25,26).
What are the key properties of 4-(3-fluoro-2-methylanilino)-N-methyl-6-[(4-methylsulfanyl-2-pyridinyl)amino]pyridine-3-carboxamide?
4-(3-fluoro-2-methylanilino)-N-methyl-6-[(4-methylsulfanyl-2-pyridinyl)amino]pyridine-3-carboxamide has a molecular weight of 397.48 g/mol, XLogP of 4.49, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-2-methylanilino)-N-methyl-6-[(4-methylsulfanyl-2-pyridinyl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 121284857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).