(5S)-N-[5-cyano-6-(difluoromethoxy)-3-pyridinyl]-10,11-difluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide

C19H14F4N6O2 — CID 164600216

IUPAC(5S)-N-[5-cyano-6-(difluoromethoxy)-3-pyridinyl]-10,11-difluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
SMILESCC1(C)C[C@H](C(=O)Nc2cnc(OC(F)F)c(C#N)c2)c2cnc3c(F)c(F)nn3c21
InChIInChI=1S/C19H14F4N6O2/c1-19(2)4-10(11-7-25-15-12(20)14(21)28-29(15)13(11)19)16(30)27-9-3-8(5-24)17(26-6-9)31-18(22)23/h3,6-7,10,18H,4H2,1-2H3,(H,27,30)/t10-/m0/s1
InChIKeyXOFHXIHUBYLQKS-JTQLQIEISA-N
MW434.35 g/mol
LogP3.28
Rot. Bonds4

About (5S)-N-[5-cyano-6-(difluoromethoxy)-3-pyridinyl]-10,11-difluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide

(5S)-N-[5-cyano-6-(difluoromethoxy)-3-pyridinyl]-10,11-difluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (PubChem CID 164600216) has the molecular formula C19H14F4N6O2 and a molecular weight of 434.35 g/mol. Its IUPAC name is (5S)-N-[5-cyano-6-(difluoromethoxy)-3-pyridinyl]-10,11-difluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide.

Molecular Properties

Compound Name(5S)-N-[5-cyano-6-(difluoromethoxy)-3-pyridinyl]-10,11-difluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
PubChem CID164600216
Molecular FormulaC19H14F4N6O2
Molecular Weight434.35 g/mol
Exact Mass434.11
IUPAC Name(5S)-N-[5-cyano-6-(difluoromethoxy)-3-pyridinyl]-10,11-difluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
SMILESCC1(C)C[C@H](C(=O)Nc2cnc(OC(F)F)c(C#N)c2)c2cnc3c(F)c(F)nn3c21
InChIInChI=1S/C19H14F4N6O2/c1-19(2)4-10(11-7-25-15-12(20)14(21)28-29(15)13(11)19)16(30)27-9-3-8(5-24)17(26-6-9)31-18(22)23/h3,6-7,10,18H,4H2,1-2H3,(H,27,30)/t10-/m0/s1
InChIKeyXOFHXIHUBYLQKS-JTQLQIEISA-N
XLogP3.28
TPSA105.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.35
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (5S)-N-[5-cyano-6-(difluoromethoxy)-3-pyridinyl]-10,11-difluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-N-[5-cyano-6-(difluoromethoxy)-3-pyridinyl]-10,11-difluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
The IUPAC name of (5S)-N-[5-cyano-6-(difluoromethoxy)-3-pyridinyl]-10,11-difluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (CID 164600216) is (5S)-N-[5-cyano-6-(difluoromethoxy)-3-pyridinyl]-10,11-difluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide.
What is the SMILES notation for (5S)-N-[5-cyano-6-(difluoromethoxy)-3-pyridinyl]-10,11-difluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
The canonical SMILES for (5S)-N-[5-cyano-6-(difluoromethoxy)-3-pyridinyl]-10,11-difluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide is CC1(C)C[C@H](C(=O)Nc2cnc(OC(F)F)c(C#N)c2)c2cnc3c(F)c(F)nn3c21.
What is the InChIKey of (5S)-N-[5-cyano-6-(difluoromethoxy)-3-pyridinyl]-10,11-difluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
The InChIKey is XOFHXIHUBYLQKS-JTQLQIEISA-N. The full InChI is InChI=1S/C19H14F4N6O2/c1-19(2)4-10(11-7-25-15-12(20)14(21)28-29(15)13(11)19)16(30)27-9-3-8(5-24)17(26-6-9)31-18(22)23/h3,6-7,10,18H,4H2,1-2H3,(H,27,30)/t10-/m0/s1.
What are the key properties of (5S)-N-[5-cyano-6-(difluoromethoxy)-3-pyridinyl]-10,11-difluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
(5S)-N-[5-cyano-6-(difluoromethoxy)-3-pyridinyl]-10,11-difluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide has a molecular weight of 434.35 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[5-cyano-6-(difluoromethoxy)-3-pyridinyl]-10,11-difluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide is sourced from PubChem (CID 164600216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).