11-chloro-N-[4-(difluoromethyl)-6-oxo-5-(triazol-2-yl)-1H-pyridin-2-yl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide

C20H17ClF2N8O2 — CID 164600626

IUPAC11-chloro-N-[4-(difluoromethyl)-6-oxo-5-(triazol-2-yl)-1H-pyridin-2-yl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
SMILESCC1(C)CC(C(=O)Nc2cc(C(F)F)c(-n3nccn3)c(=O)[nH]2)c2cnc3cc(Cl)nn3c21
InChIInChI=1S/C20H17ClF2N8O2/c1-20(2)7-10(11-8-24-14-6-12(21)29-30(14)16(11)20)18(32)27-13-5-9(17(22)23)15(19(33)28-13)31-25-3-4-26-31/h3-6,8,10,17H,7H2,1-2H3,(H2,27,28,32,33)
InChIKeyLZYJIYZWRRHDPC-UHFFFAOYSA-N
MW474.86 g/mol
LogP2.99
Rot. Bonds4

About 11-chloro-N-[4-(difluoromethyl)-6-oxo-5-(triazol-2-yl)-1H-pyridin-2-yl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide

11-chloro-N-[4-(difluoromethyl)-6-oxo-5-(triazol-2-yl)-1H-pyridin-2-yl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (PubChem CID 164600626) has the molecular formula C20H17ClF2N8O2 and a molecular weight of 474.86 g/mol. Its IUPAC name is 11-chloro-N-[4-(difluoromethyl)-6-oxo-5-(triazol-2-yl)-1H-pyridin-2-yl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide.

Molecular Properties

Compound Name11-chloro-N-[4-(difluoromethyl)-6-oxo-5-(triazol-2-yl)-1H-pyridin-2-yl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
PubChem CID164600626
Molecular FormulaC20H17ClF2N8O2
Molecular Weight474.86 g/mol
Exact Mass474.11
IUPAC Name11-chloro-N-[4-(difluoromethyl)-6-oxo-5-(triazol-2-yl)-1H-pyridin-2-yl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
SMILESCC1(C)CC(C(=O)Nc2cc(C(F)F)c(-n3nccn3)c(=O)[nH]2)c2cnc3cc(Cl)nn3c21
InChIInChI=1S/C20H17ClF2N8O2/c1-20(2)7-10(11-8-24-14-6-12(21)29-30(14)16(11)20)18(32)27-13-5-9(17(22)23)15(19(33)28-13)31-25-3-4-26-31/h3-6,8,10,17H,7H2,1-2H3,(H2,27,28,32,33)
InChIKeyLZYJIYZWRRHDPC-UHFFFAOYSA-N
XLogP2.99
TPSA122.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.86
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 11-chloro-N-[4-(difluoromethyl)-6-oxo-5-(triazol-2-yl)-1H-pyridin-2-yl]-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 11-chloro-N-[4-(difluoromethyl)-6-oxo-5-(triazol-2-yl)-1H-pyridin-2-yl]-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 11-chloro-N-[4-(difluoromethyl)-6-oxo-5-(triazol-2-yl)-1H-pyridin-2-yl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (CID 164600626) is 11-chloro-N-[4-(difluoromethyl)-6-oxo-5-(triazol-2-yl)-1H-pyridin-2-yl]-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 11-chloro-N-[4-(difluoromethyl)-6-oxo-5-(triazol-2-yl)-1H-pyridin-2-yl]-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 11-chloro-N-[4-(difluoromethyl)-6-oxo-5-(triazol-2-yl)-1H-pyridin-2-yl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide is CC1(C)CC(C(=O)Nc2cc(C(F)F)c(-n3nccn3)c(=O)[nH]2)c2cnc3cc(Cl)nn3c21.
What is the InChIKey of 11-chloro-N-[4-(difluoromethyl)-6-oxo-5-(triazol-2-yl)-1H-pyridin-2-yl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
The InChIKey is LZYJIYZWRRHDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF2N8O2/c1-20(2)7-10(11-8-24-14-6-12(21)29-30(14)16(11)20)18(32)27-13-5-9(17(22)23)15(19(33)28-13)31-25-3-4-26-31/h3-6,8,10,17H,7H2,1-2H3,(H2,27,28,32,33).
What are the key properties of 11-chloro-N-[4-(difluoromethyl)-6-oxo-5-(triazol-2-yl)-1H-pyridin-2-yl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
11-chloro-N-[4-(difluoromethyl)-6-oxo-5-(triazol-2-yl)-1H-pyridin-2-yl]-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 474.86 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-chloro-N-[4-(difluoromethyl)-6-oxo-5-(triazol-2-yl)-1H-pyridin-2-yl]-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 164600626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).