1-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-4,6-dimethyl-2-sulfanylidenepyridine-3-carboxamide

C19H22FN3OS — CID 9285868

IUPAC1-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-4,6-dimethyl-2-sulfanylidenepyridine-3-carboxamide
SMILESCc1cc(C)n(CN(Cc2ccc(F)cc2)C2CC2)c(=S)c1C(N)=O
InChIInChI=1S/C19H22FN3OS/c1-12-9-13(2)23(19(25)17(12)18(21)24)11-22(16-7-8-16)10-14-3-5-15(20)6-4-14/h3-6,9,16H,7-8,10-11H2,1-2H3,(H2,21,24)
InChIKeyYWDCKAXNOBLUPH-UHFFFAOYSA-N
MW359.47 g/mol
LogP3.69
Rot. Bonds6

About 1-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-4,6-dimethyl-2-sulfanylidenepyridine-3-carboxamide

1-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-4,6-dimethyl-2-sulfanylidenepyridine-3-carboxamide (PubChem CID 9285868) has the molecular formula C19H22FN3OS and a molecular weight of 359.47 g/mol. Its IUPAC name is 1-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-4,6-dimethyl-2-sulfanylidenepyridine-3-carboxamide.

Molecular Properties

Compound Name1-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-4,6-dimethyl-2-sulfanylidenepyridine-3-carboxamide
PubChem CID9285868
Molecular FormulaC19H22FN3OS
Molecular Weight359.47 g/mol
Exact Mass359.15
IUPAC Name1-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-4,6-dimethyl-2-sulfanylidenepyridine-3-carboxamide
SMILESCc1cc(C)n(CN(Cc2ccc(F)cc2)C2CC2)c(=S)c1C(N)=O
InChIInChI=1S/C19H22FN3OS/c1-12-9-13(2)23(19(25)17(12)18(21)24)11-22(16-7-8-16)10-14-3-5-15(20)6-4-14/h3-6,9,16H,7-8,10-11H2,1-2H3,(H2,21,24)
InChIKeyYWDCKAXNOBLUPH-UHFFFAOYSA-N
XLogP3.69
TPSA51.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-4,6-dimethyl-2-sulfanylidenepyridine-3-carboxamide?
The IUPAC name of 1-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-4,6-dimethyl-2-sulfanylidenepyridine-3-carboxamide (CID 9285868) is 1-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-4,6-dimethyl-2-sulfanylidenepyridine-3-carboxamide.
What is the SMILES notation for 1-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-4,6-dimethyl-2-sulfanylidenepyridine-3-carboxamide?
The canonical SMILES for 1-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-4,6-dimethyl-2-sulfanylidenepyridine-3-carboxamide is Cc1cc(C)n(CN(Cc2ccc(F)cc2)C2CC2)c(=S)c1C(N)=O.
What is the InChIKey of 1-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-4,6-dimethyl-2-sulfanylidenepyridine-3-carboxamide?
The InChIKey is YWDCKAXNOBLUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3OS/c1-12-9-13(2)23(19(25)17(12)18(21)24)11-22(16-7-8-16)10-14-3-5-15(20)6-4-14/h3-6,9,16H,7-8,10-11H2,1-2H3,(H2,21,24).
What are the key properties of 1-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-4,6-dimethyl-2-sulfanylidenepyridine-3-carboxamide?
1-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-4,6-dimethyl-2-sulfanylidenepyridine-3-carboxamide has a molecular weight of 359.47 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-4,6-dimethyl-2-sulfanylidenepyridine-3-carboxamide is sourced from PubChem (CID 9285868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).