2-(difluoromethylsulfanyl)-N-[(1-hydroxycycloheptyl)methyl]pyridine-3-carboxamide

C15H20F2N2O2S — CID 111428733

IUPAC2-(difluoromethylsulfanyl)-N-[(1-hydroxycycloheptyl)methyl]pyridine-3-carboxamide
SMILESO=C(NCC1(O)CCCCCC1)c1cccnc1SC(F)F
InChIInChI=1S/C15H20F2N2O2S/c16-14(17)22-13-11(6-5-9-18-13)12(20)19-10-15(21)7-3-1-2-4-8-15/h5-6,9,14,21H,1-4,7-8,10H2,(H,19,20)
InChIKeyTYYKUXQMKGNKTL-UHFFFAOYSA-N
MW330.40 g/mol
LogP3.21
Rot. Bonds5

About 2-(difluoromethylsulfanyl)-N-[(1-hydroxycycloheptyl)methyl]pyridine-3-carboxamide

2-(difluoromethylsulfanyl)-N-[(1-hydroxycycloheptyl)methyl]pyridine-3-carboxamide (PubChem CID 111428733) has the molecular formula C15H20F2N2O2S and a molecular weight of 330.40 g/mol. Its IUPAC name is 2-(difluoromethylsulfanyl)-N-[(1-hydroxycycloheptyl)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(difluoromethylsulfanyl)-N-[(1-hydroxycycloheptyl)methyl]pyridine-3-carboxamide
PubChem CID111428733
Molecular FormulaC15H20F2N2O2S
Molecular Weight330.40 g/mol
Exact Mass330.12
IUPAC Name2-(difluoromethylsulfanyl)-N-[(1-hydroxycycloheptyl)methyl]pyridine-3-carboxamide
SMILESO=C(NCC1(O)CCCCCC1)c1cccnc1SC(F)F
InChIInChI=1S/C15H20F2N2O2S/c16-14(17)22-13-11(6-5-9-18-13)12(20)19-10-15(21)7-3-1-2-4-8-15/h5-6,9,14,21H,1-4,7-8,10H2,(H,19,20)
InChIKeyTYYKUXQMKGNKTL-UHFFFAOYSA-N
XLogP3.21
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.40
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethylsulfanyl)-N-[(1-hydroxycycloheptyl)methyl]pyridine-3-carboxamide?
The IUPAC name of 2-(difluoromethylsulfanyl)-N-[(1-hydroxycycloheptyl)methyl]pyridine-3-carboxamide (CID 111428733) is 2-(difluoromethylsulfanyl)-N-[(1-hydroxycycloheptyl)methyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(difluoromethylsulfanyl)-N-[(1-hydroxycycloheptyl)methyl]pyridine-3-carboxamide?
The canonical SMILES for 2-(difluoromethylsulfanyl)-N-[(1-hydroxycycloheptyl)methyl]pyridine-3-carboxamide is O=C(NCC1(O)CCCCCC1)c1cccnc1SC(F)F.
What is the InChIKey of 2-(difluoromethylsulfanyl)-N-[(1-hydroxycycloheptyl)methyl]pyridine-3-carboxamide?
The InChIKey is TYYKUXQMKGNKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2O2S/c16-14(17)22-13-11(6-5-9-18-13)12(20)19-10-15(21)7-3-1-2-4-8-15/h5-6,9,14,21H,1-4,7-8,10H2,(H,19,20).
What are the key properties of 2-(difluoromethylsulfanyl)-N-[(1-hydroxycycloheptyl)methyl]pyridine-3-carboxamide?
2-(difluoromethylsulfanyl)-N-[(1-hydroxycycloheptyl)methyl]pyridine-3-carboxamide has a molecular weight of 330.40 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethylsulfanyl)-N-[(1-hydroxycycloheptyl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 111428733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).