1-[[5-[[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonyl]amino]-1-(difluoromethyl)-2-oxo-3-pyridinyl]oxy]propan-2-yl carbamate

C21H19ClF5N7O5 — CID 175381812

About 1-[[5-[[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonyl]amino]-1-(difluoromethyl)-2-oxo-3-pyridinyl]oxy]propan-2-yl carbamate

1-[[5-[[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonyl]amino]-1-(difluoromethyl)-2-oxo-3-pyridinyl]oxy]propan-2-yl carbamate (PubChem CID 175381812) has the molecular formula C21H19ClF5N7O5 and a molecular weight of 579.87 g/mol. Its IUPAC name is 1-[[5-[[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonyl]amino]-1-(difluoromethyl)-2-oxo-3-pyridinyl]oxy]propan-2-yl carbamate.

Molecular Properties

• Compound Name: 1-[[5-[[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonyl]amino]-1-(difluoromethyl)-2-oxo-3-pyridinyl]oxy]propan-2-yl carbamate
• PubChem CID: 175381812
• Molecular Formula: C21H19ClF5N7O5
• Molecular Weight: 579.87 g/mol
• Exact Mass: 579.11
• IUPAC Name: 1-[[5-[[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonyl]amino]-1-(difluoromethyl)-2-oxo-3-pyridinyl]oxy]propan-2-yl carbamate
• SMILES: CC(COc1cc(NC(=O)N2C[C@@](C)(C(F)(F)F)c3c2cnc2cc(Cl)nn32)cn(C(F)F)c1=O)OC(N)=O
• InChI: InChI=1S/C21H19ClF5N7O5/c1-9(39-18(28)36)7-38-12-3-10(6-32(16(12)35)17(23)24)30-19(37)33-8-20(2,21(25,26)27)15-11(33)5-29-14-4-13(22)31-34(14)15/h3-6,9,17H,7-8H2,1-2H3,(H2,28,36)(H,30,37)/t9?,20-/m1/s1
• InChIKey: DLPRLQFNCASFKH-HNULZVSHSA-N
• XLogP: 3.67
• TPSA: 146.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.87
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonyl]amino]-1-(difluoromethyl)-2-oxo-3-pyridinyl]oxy]propan-2-yl carbamate?

The IUPAC name of 1-[[5-[[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonyl]amino]-1-(difluoromethyl)-2-oxo-3-pyridinyl]oxy]propan-2-yl carbamate (CID 175381812) is 1-[[5-[[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonyl]amino]-1-(difluoromethyl)-2-oxo-3-pyridinyl]oxy]propan-2-yl carbamate.

What is the SMILES notation for 1-[[5-[[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonyl]amino]-1-(difluoromethyl)-2-oxo-3-pyridinyl]oxy]propan-2-yl carbamate?

The canonical SMILES for 1-[[5-[[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonyl]amino]-1-(difluoromethyl)-2-oxo-3-pyridinyl]oxy]propan-2-yl carbamate is CC(COc1cc(NC(=O)N2C[C@@](C)(C(F)(F)F)c3c2cnc2cc(Cl)nn32)cn(C(F)F)c1=O)OC(N)=O.

What is the InChIKey of 1-[[5-[[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonyl]amino]-1-(difluoromethyl)-2-oxo-3-pyridinyl]oxy]propan-2-yl carbamate?

The InChIKey is DLPRLQFNCASFKH-HNULZVSHSA-N. The full InChI is InChI=1S/C21H19ClF5N7O5/c1-9(39-18(28)36)7-38-12-3-10(6-32(16(12)35)17(23)24)30-19(37)33-8-20(2,21(25,26)27)15-11(33)5-29-14-4-13(22)31-34(14)15/h3-6,9,17H,7-8H2,1-2H3,(H2,28,36)(H,30,37)/t9?,20-/m1/s1.

What are the key properties of 1-[[5-[[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonyl]amino]-1-(difluoromethyl)-2-oxo-3-pyridinyl]oxy]propan-2-yl carbamate?

1-[[5-[[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonyl]amino]-1-(difluoromethyl)-2-oxo-3-pyridinyl]oxy]propan-2-yl carbamate has a molecular weight of 579.87 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[[(3R)-11-chloro-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonyl]amino]-1-(difluoromethyl)-2-oxo-3-pyridinyl]oxy]propan-2-yl carbamate is sourced from PubChem (CID 175381812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).