(10R)-4-chloro-12,12-dimethyl-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxamide

C20H16ClF3N8O — CID 164600120

IUPAC(10R)-4-chloro-12,12-dimethyl-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxamide
SMILESCC1(C)C[C@@H](C(=O)Nc2cnc(-n3nccn3)c(C(F)(F)F)c2)c2cnn3cc(Cl)nc3c21
InChIInChI=1S/C20H16ClF3N8O/c1-19(2)6-11(12-8-28-31-9-14(21)30-17(31)15(12)19)18(33)29-10-5-13(20(22,23)24)16(25-7-10)32-26-3-4-27-32/h3-5,7-9,11H,6H2,1-2H3,(H,29,33)/t11-/m1/s1
InChIKeyYWDDYBZNVPTUFL-LLVKDONJSA-N
MW476.85 g/mol
LogP3.78
Rot. Bonds3

About (10R)-4-chloro-12,12-dimethyl-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxamide

(10R)-4-chloro-12,12-dimethyl-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxamide (PubChem CID 164600120) has the molecular formula C20H16ClF3N8O and a molecular weight of 476.85 g/mol. Its IUPAC name is (10R)-4-chloro-12,12-dimethyl-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxamide.

Molecular Properties

Compound Name(10R)-4-chloro-12,12-dimethyl-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxamide
PubChem CID164600120
Molecular FormulaC20H16ClF3N8O
Molecular Weight476.85 g/mol
Exact Mass476.11
IUPAC Name(10R)-4-chloro-12,12-dimethyl-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxamide
SMILESCC1(C)C[C@@H](C(=O)Nc2cnc(-n3nccn3)c(C(F)(F)F)c2)c2cnn3cc(Cl)nc3c21
InChIInChI=1S/C20H16ClF3N8O/c1-19(2)6-11(12-8-28-31-9-14(21)30-17(31)15(12)19)18(33)29-10-5-13(20(22,23)24)16(25-7-10)32-26-3-4-27-32/h3-5,7-9,11H,6H2,1-2H3,(H,29,33)/t11-/m1/s1
InChIKeyYWDDYBZNVPTUFL-LLVKDONJSA-N
XLogP3.78
TPSA102.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.85
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (10R)-4-chloro-12,12-dimethyl-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10R)-4-chloro-12,12-dimethyl-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxamide?
The IUPAC name of (10R)-4-chloro-12,12-dimethyl-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxamide (CID 164600120) is (10R)-4-chloro-12,12-dimethyl-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxamide.
What is the SMILES notation for (10R)-4-chloro-12,12-dimethyl-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxamide?
The canonical SMILES for (10R)-4-chloro-12,12-dimethyl-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxamide is CC1(C)C[C@@H](C(=O)Nc2cnc(-n3nccn3)c(C(F)(F)F)c2)c2cnn3cc(Cl)nc3c21.
What is the InChIKey of (10R)-4-chloro-12,12-dimethyl-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxamide?
The InChIKey is YWDDYBZNVPTUFL-LLVKDONJSA-N. The full InChI is InChI=1S/C20H16ClF3N8O/c1-19(2)6-11(12-8-28-31-9-14(21)30-17(31)15(12)19)18(33)29-10-5-13(20(22,23)24)16(25-7-10)32-26-3-4-27-32/h3-5,7-9,11H,6H2,1-2H3,(H,29,33)/t11-/m1/s1.
What are the key properties of (10R)-4-chloro-12,12-dimethyl-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxamide?
(10R)-4-chloro-12,12-dimethyl-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxamide has a molecular weight of 476.85 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (10R)-4-chloro-12,12-dimethyl-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxamide is sourced from PubChem (CID 164600120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).