1-(2-methylpropanoyloxy)ethyl (4R,7S,8R)-13-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-12,14-difluoro-17-[[(3R,5R)-3-fluoro-1-azabicyclo[3.3.1]nonan-9-yl]oxy]-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate

C39H43F6N7O5 — CID 176919567

About 1-(2-methylpropanoyloxy)ethyl (4R,7S,8R)-13-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-12,14-difluoro-17-[[(3R,5R)-3-fluoro-1-azabicyclo[3.3.1]nonan-9-yl]oxy]-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate

1-(2-methylpropanoyloxy)ethyl (4R,7S,8R)-13-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-12,14-difluoro-17-[[(3R,5R)-3-fluoro-1-azabicyclo[3.3.1]nonan-9-yl]oxy]-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate (PubChem CID 176919567) has the molecular formula C39H43F6N7O5 and a molecular weight of 803.80 g/mol. Its IUPAC name is 1-(2-methylpropanoyloxy)ethyl (4R,7S,8R)-13-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-12,14-difluoro-17-[[(3R,5R)-3-fluoro-1-azabicyclo[3.3.1]nonan-9-yl]oxy]-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate.

Molecular Properties

• Compound Name: 1-(2-methylpropanoyloxy)ethyl (4R,7S,8R)-13-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-12,14-difluoro-17-[[(3R,5R)-3-fluoro-1-azabicyclo[3.3.1]nonan-9-yl]oxy]-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate
• PubChem CID: 176919567
• Molecular Formula: C39H43F6N7O5
• Molecular Weight: 803.80 g/mol
• Exact Mass: 803.32
• IUPAC Name: 1-(2-methylpropanoyloxy)ethyl (4R,7S,8R)-13-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-12,14-difluoro-17-[[(3R,5R)-3-fluoro-1-azabicyclo[3.3.1]nonan-9-yl]oxy]-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate
• SMILES: C=C1C[C@@H]2[C@@H]3CC[C@H](CN2c2nc(OC4[C@@H]5CCCN4C[C@H](F)C5)nc4c(F)c(-c5nc(N)cc(C)c5C(F)(F)F)c(F)c1c24)N3C(=O)OC(C)OC(=O)C(C)C
• InChI: InChI=1S/C39H43F6N7O5/c1-16(2)36(53)55-19(5)56-38(54)52-22-8-9-23(52)24-11-17(3)26-27-33(31(42)28(30(26)41)32-29(39(43,44)45)18(4)12-25(46)47-32)48-37(49-34(27)51(24)15-22)57-35-20-7-6-10-50(35)14-21(40)13-20/h12,16,19-24,35H,3,6-11,13-15H2,1-2,4-5H3,(H2,46,47)/t19?,20-,21-,22-,23+,24-,35?/m1/s1
• InChIKey: ARIGKWQAVOCORH-HNRJUBSYSA-N
• XLogP: 7.16
• TPSA: 136.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	803.80
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 1-(2-methylpropanoyloxy)ethyl (4R,7S,8R)-13-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-12,14-difluoro-17-[[(3R,5R)-3-fluoro-1-azabicyclo[3.3.1]nonan-9-yl]oxy]-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate?

The IUPAC name of 1-(2-methylpropanoyloxy)ethyl (4R,7S,8R)-13-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-12,14-difluoro-17-[[(3R,5R)-3-fluoro-1-azabicyclo[3.3.1]nonan-9-yl]oxy]-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate (CID 176919567) is 1-(2-methylpropanoyloxy)ethyl (4R,7S,8R)-13-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-12,14-difluoro-17-[[(3R,5R)-3-fluoro-1-azabicyclo[3.3.1]nonan-9-yl]oxy]-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate.

What is the SMILES notation for 1-(2-methylpropanoyloxy)ethyl (4R,7S,8R)-13-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-12,14-difluoro-17-[[(3R,5R)-3-fluoro-1-azabicyclo[3.3.1]nonan-9-yl]oxy]-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate?

The canonical SMILES for 1-(2-methylpropanoyloxy)ethyl (4R,7S,8R)-13-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-12,14-difluoro-17-[[(3R,5R)-3-fluoro-1-azabicyclo[3.3.1]nonan-9-yl]oxy]-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate is C=C1C[C@@H]2[C@@H]3CC[C@H](CN2c2nc(OC4[C@@H]5CCCN4C[C@H](F)C5)nc4c(F)c(-c5nc(N)cc(C)c5C(F)(F)F)c(F)c1c24)N3C(=O)OC(C)OC(=O)C(C)C.

What is the InChIKey of 1-(2-methylpropanoyloxy)ethyl (4R,7S,8R)-13-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-12,14-difluoro-17-[[(3R,5R)-3-fluoro-1-azabicyclo[3.3.1]nonan-9-yl]oxy]-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate?

The InChIKey is ARIGKWQAVOCORH-HNRJUBSYSA-N. The full InChI is InChI=1S/C39H43F6N7O5/c1-16(2)36(53)55-19(5)56-38(54)52-22-8-9-23(52)24-11-17(3)26-27-33(31(42)28(30(26)41)32-29(39(43,44)45)18(4)12-25(46)47-32)48-37(49-34(27)51(24)15-22)57-35-20-7-6-10-50(35)14-21(40)13-20/h12,16,19-24,35H,3,6-11,13-15H2,1-2,4-5H3,(H2,46,47)/t19?,20-,21-,22-,23+,24-,35?/m1/s1.

What are the key properties of 1-(2-methylpropanoyloxy)ethyl (4R,7S,8R)-13-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-12,14-difluoro-17-[[(3R,5R)-3-fluoro-1-azabicyclo[3.3.1]nonan-9-yl]oxy]-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate?

1-(2-methylpropanoyloxy)ethyl (4R,7S,8R)-13-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-12,14-difluoro-17-[[(3R,5R)-3-fluoro-1-azabicyclo[3.3.1]nonan-9-yl]oxy]-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate has a molecular weight of 803.80 g/mol, XLogP of 7.16, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methylpropanoyloxy)ethyl (4R,7S,8R)-13-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-12,14-difluoro-17-[[(3R,5R)-3-fluoro-1-azabicyclo[3.3.1]nonan-9-yl]oxy]-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate is sourced from PubChem (CID 176919567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).