9-cyano-N-[4-[(3-fluoropiperidin-1-yl)methyl]phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C22H19FN6O2S — CID 91350303

IUPAC9-cyano-N-[4-[(3-fluoropiperidin-1-yl)methyl]phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESN#Cc1cnc2sc(C(=O)Nc3ccc(CN4CCCC(F)C4)cc3)c3c2c1NC(=O)N3
InChIInChI=1S/C22H19FN6O2S/c23-14-2-1-7-29(11-14)10-12-3-5-15(6-4-12)26-20(30)19-18-16-17(27-22(31)28-18)13(8-24)9-25-21(16)32-19/h3-6,9,14H,1-2,7,10-11H2,(H,26,30)(H2,27,28,31)
InChIKeyWOXHECVTESUYQF-UHFFFAOYSA-N
MW450.50 g/mol
LogP4.31
Rot. Bonds4

About 9-cyano-N-[4-[(3-fluoropiperidin-1-yl)methyl]phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

9-cyano-N-[4-[(3-fluoropiperidin-1-yl)methyl]phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 91350303) has the molecular formula C22H19FN6O2S and a molecular weight of 450.50 g/mol. Its IUPAC name is 9-cyano-N-[4-[(3-fluoropiperidin-1-yl)methyl]phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

Compound Name9-cyano-N-[4-[(3-fluoropiperidin-1-yl)methyl]phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
PubChem CID91350303
Molecular FormulaC22H19FN6O2S
Molecular Weight450.50 g/mol
Exact Mass450.13
IUPAC Name9-cyano-N-[4-[(3-fluoropiperidin-1-yl)methyl]phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESN#Cc1cnc2sc(C(=O)Nc3ccc(CN4CCCC(F)C4)cc3)c3c2c1NC(=O)N3
InChIInChI=1S/C22H19FN6O2S/c23-14-2-1-7-29(11-14)10-12-3-5-15(6-4-12)26-20(30)19-18-16-17(27-22(31)28-18)13(8-24)9-25-21(16)32-19/h3-6,9,14H,1-2,7,10-11H2,(H,26,30)(H2,27,28,31)
InChIKeyWOXHECVTESUYQF-UHFFFAOYSA-N
XLogP4.31
TPSA110.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-cyano-N-[4-[(3-fluoropiperidin-1-yl)methyl]phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The IUPAC name of 9-cyano-N-[4-[(3-fluoropiperidin-1-yl)methyl]phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 91350303) is 9-cyano-N-[4-[(3-fluoropiperidin-1-yl)methyl]phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.
What is the SMILES notation for 9-cyano-N-[4-[(3-fluoropiperidin-1-yl)methyl]phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The canonical SMILES for 9-cyano-N-[4-[(3-fluoropiperidin-1-yl)methyl]phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is N#Cc1cnc2sc(C(=O)Nc3ccc(CN4CCCC(F)C4)cc3)c3c2c1NC(=O)N3.
What is the InChIKey of 9-cyano-N-[4-[(3-fluoropiperidin-1-yl)methyl]phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The InChIKey is WOXHECVTESUYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN6O2S/c23-14-2-1-7-29(11-14)10-12-3-5-15(6-4-12)26-20(30)19-18-16-17(27-22(31)28-18)13(8-24)9-25-21(16)32-19/h3-6,9,14H,1-2,7,10-11H2,(H,26,30)(H2,27,28,31).
What are the key properties of 9-cyano-N-[4-[(3-fluoropiperidin-1-yl)methyl]phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
9-cyano-N-[4-[(3-fluoropiperidin-1-yl)methyl]phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 450.50 g/mol, XLogP of 4.31, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyano-N-[4-[(3-fluoropiperidin-1-yl)methyl]phenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 91350303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).