(5S)-11-(difluoromethyl)-3,3-dimethyl-N-[2-(trifluoromethyl)-4-pyridinyl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide

C19H16F5N5O — CID 164600024

IUPAC(5S)-11-(difluoromethyl)-3,3-dimethyl-N-[2-(trifluoromethyl)-4-pyridinyl]-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)Nc2ccnc(C(F)(F)F)c2)c2cnc3cc(C(F)F)nn3c21
InChIInChI=1S/C19H16F5N5O/c1-18(2)7-10(17(30)27-9-3-4-25-13(5-9)19(22,23)24)11-8-26-14-6-12(16(20)21)28-29(14)15(11)18/h3-6,8,10,16H,7H2,1-2H3,(H,25,27,30)/t10-/m0/s1
InChIKeyVJUXROLSUHSIOZ-JTQLQIEISA-N
MW425.36 g/mol
LogP4.48
Rot. Bonds3

About (5S)-11-(difluoromethyl)-3,3-dimethyl-N-[2-(trifluoromethyl)-4-pyridinyl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide

(5S)-11-(difluoromethyl)-3,3-dimethyl-N-[2-(trifluoromethyl)-4-pyridinyl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (PubChem CID 164600024) has the molecular formula C19H16F5N5O and a molecular weight of 425.36 g/mol. Its IUPAC name is (5S)-11-(difluoromethyl)-3,3-dimethyl-N-[2-(trifluoromethyl)-4-pyridinyl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide.

Molecular Properties

Compound Name(5S)-11-(difluoromethyl)-3,3-dimethyl-N-[2-(trifluoromethyl)-4-pyridinyl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
PubChem CID164600024
Molecular FormulaC19H16F5N5O
Molecular Weight425.36 g/mol
Exact Mass425.13
IUPAC Name(5S)-11-(difluoromethyl)-3,3-dimethyl-N-[2-(trifluoromethyl)-4-pyridinyl]-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)Nc2ccnc(C(F)(F)F)c2)c2cnc3cc(C(F)F)nn3c21
InChIInChI=1S/C19H16F5N5O/c1-18(2)7-10(17(30)27-9-3-4-25-13(5-9)19(22,23)24)11-8-26-14-6-12(16(20)21)28-29(14)15(11)18/h3-6,8,10,16H,7H2,1-2H3,(H,25,27,30)/t10-/m0/s1
InChIKeyVJUXROLSUHSIOZ-JTQLQIEISA-N
XLogP4.48
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.36
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S)-11-(difluoromethyl)-3,3-dimethyl-N-[2-(trifluoromethyl)-4-pyridinyl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
The IUPAC name of (5S)-11-(difluoromethyl)-3,3-dimethyl-N-[2-(trifluoromethyl)-4-pyridinyl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (CID 164600024) is (5S)-11-(difluoromethyl)-3,3-dimethyl-N-[2-(trifluoromethyl)-4-pyridinyl]-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)-11-(difluoromethyl)-3,3-dimethyl-N-[2-(trifluoromethyl)-4-pyridinyl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
The canonical SMILES for (5S)-11-(difluoromethyl)-3,3-dimethyl-N-[2-(trifluoromethyl)-4-pyridinyl]-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)Nc2ccnc(C(F)(F)F)c2)c2cnc3cc(C(F)F)nn3c21.
What is the InChIKey of (5S)-11-(difluoromethyl)-3,3-dimethyl-N-[2-(trifluoromethyl)-4-pyridinyl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
The InChIKey is VJUXROLSUHSIOZ-JTQLQIEISA-N. The full InChI is InChI=1S/C19H16F5N5O/c1-18(2)7-10(17(30)27-9-3-4-25-13(5-9)19(22,23)24)11-8-26-14-6-12(16(20)21)28-29(14)15(11)18/h3-6,8,10,16H,7H2,1-2H3,(H,25,27,30)/t10-/m0/s1.
What are the key properties of (5S)-11-(difluoromethyl)-3,3-dimethyl-N-[2-(trifluoromethyl)-4-pyridinyl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
(5S)-11-(difluoromethyl)-3,3-dimethyl-N-[2-(trifluoromethyl)-4-pyridinyl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide has a molecular weight of 425.36 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-11-(difluoromethyl)-3,3-dimethyl-N-[2-(trifluoromethyl)-4-pyridinyl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide is sourced from PubChem (CID 164600024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).