5-[[[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-hydroxymethyl]amino]-N-cyclopropyl-3-(difluoromethyl)pyridine-2-carboxamide

C21H19ClF5N7O2 — CID 156563453

About 5-[[[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-hydroxymethyl]amino]-N-cyclopropyl-3-(difluoromethyl)pyridine-2-carboxamide

5-[[[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-hydroxymethyl]amino]-N-cyclopropyl-3-(difluoromethyl)pyridine-2-carboxamide (PubChem CID 156563453) has the molecular formula C21H19ClF5N7O2 and a molecular weight of 531.87 g/mol. Its IUPAC name is 5-[[[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-hydroxymethyl]amino]-N-cyclopropyl-3-(difluoromethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-hydroxymethyl]amino]-N-cyclopropyl-3-(difluoromethyl)pyridine-2-carboxamide
• PubChem CID: 156563453
• Molecular Formula: C21H19ClF5N7O2
• Molecular Weight: 531.87 g/mol
• Exact Mass: 531.12
• IUPAC Name: 5-[[[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-hydroxymethyl]amino]-N-cyclopropyl-3-(difluoromethyl)pyridine-2-carboxamide
• SMILES: C[C@@]1(C(F)(F)F)CN(C(O)Nc2cnc(C(=O)NC3CC3)c(C(F)F)c2)c2cnc3cc(Cl)nn3c21
• InChI: InChI=1S/C21H19ClF5N7O2/c1-20(21(25,26)27)8-33(12-7-28-14-5-13(22)32-34(14)16(12)20)19(36)31-10-4-11(17(23)24)15(29-6-10)18(35)30-9-2-3-9/h4-7,9,17,19,31,36H,2-3,8H2,1H3,(H,30,35)/t19?,20-/m1/s1
• InChIKey: KJLZNWDHHSJGMD-GFOWMXPYSA-N
• XLogP: 3.64
• TPSA: 107.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.87
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-hydroxymethyl]amino]-N-cyclopropyl-3-(difluoromethyl)pyridine-2-carboxamide?

The IUPAC name of 5-[[[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-hydroxymethyl]amino]-N-cyclopropyl-3-(difluoromethyl)pyridine-2-carboxamide (CID 156563453) is 5-[[[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-hydroxymethyl]amino]-N-cyclopropyl-3-(difluoromethyl)pyridine-2-carboxamide.

What is the SMILES notation for 5-[[[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-hydroxymethyl]amino]-N-cyclopropyl-3-(difluoromethyl)pyridine-2-carboxamide?

The canonical SMILES for 5-[[[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-hydroxymethyl]amino]-N-cyclopropyl-3-(difluoromethyl)pyridine-2-carboxamide is C[C@@]1(C(F)(F)F)CN(C(O)Nc2cnc(C(=O)NC3CC3)c(C(F)F)c2)c2cnc3cc(Cl)nn3c21.

What is the InChIKey of 5-[[[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-hydroxymethyl]amino]-N-cyclopropyl-3-(difluoromethyl)pyridine-2-carboxamide?

The InChIKey is KJLZNWDHHSJGMD-GFOWMXPYSA-N. The full InChI is InChI=1S/C21H19ClF5N7O2/c1-20(21(25,26)27)8-33(12-7-28-14-5-13(22)32-34(14)16(12)20)19(36)31-10-4-11(17(23)24)15(29-6-10)18(35)30-9-2-3-9/h4-7,9,17,19,31,36H,2-3,8H2,1H3,(H,30,35)/t19?,20-/m1/s1.

What are the key properties of 5-[[[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-hydroxymethyl]amino]-N-cyclopropyl-3-(difluoromethyl)pyridine-2-carboxamide?

5-[[[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-hydroxymethyl]amino]-N-cyclopropyl-3-(difluoromethyl)pyridine-2-carboxamide has a molecular weight of 531.87 g/mol, XLogP of 3.64, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-hydroxymethyl]amino]-N-cyclopropyl-3-(difluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 156563453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).