1-(2-methylpropanoyloxy)ethyl (4R,7S,8R)-13-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-17-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-12,14-difluoro-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

C40H42F7N7O5 — CID 176919424

About 1-(2-methylpropanoyloxy)ethyl (4R,7S,8R)-13-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-17-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-12,14-difluoro-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]-17-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-12,14-difluoro-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 176919424) has the molecular formula C40H42F7N7O5 and a molecular weight of 833.81 g/mol. Its IUPAC name is 1-(2-methylpropanoyloxy)ethyl (4R,7S,8R)-13-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-17-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-12,14-difluoro-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]-17-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-12,14-difluoro-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: 176919424
• Molecular Formula: C40H42F7N7O5
• Molecular Weight: 833.81 g/mol
• Exact Mass: 833.31
• IUPAC Name: 1-(2-methylpropanoyloxy)ethyl (4R,7S,8R)-13-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-17-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-12,14-difluoro-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(OC[C@@]45CCCN4CC(=C(F)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/C40H42F7N7O5/c1-17(2)36(55)58-20(5)59-38(56)54-22-7-8-23(54)24-11-18(3)26-27-33(31(42)28(30(26)41)32-29(40(45,46)47)19(4)12-25(48)49-32)50-37(51-35(27)53(24)15-22)57-16-39-9-6-10-52(39)14-21(13-39)34(43)44/h12,17,20,22-24H,3,6-11,13-16H2,1-2,4-5H3,(H2,48,49)/t20?,22-,23+,24-,39+/m1/s1
• InChIKey: IPKSMGXBDSLGDF-KBHAASCQSA-N
• XLogP: 7.77
• TPSA: 136.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	833.81
LogP ≤ 5	7.77
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]-17-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-12,14-difluoro-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]-17-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-12,14-difluoro-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 176919424) is 1-(2-methylpropanoyloxy)ethyl (4R,7S,8R)-13-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-17-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-12,14-difluoro-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]-17-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-12,14-difluoro-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]-17-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-12,14-difluoro-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(OC[C@@]45CCCN4CC(=C(F)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]-17-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-12,14-difluoro-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 IPKSMGXBDSLGDF-KBHAASCQSA-N. The full InChI is InChI=1S/C40H42F7N7O5/c1-17(2)36(55)58-20(5)59-38(56)54-22-7-8-23(54)24-11-18(3)26-27-33(31(42)28(30(26)41)32-29(40(45,46)47)19(4)12-25(48)49-32)50-37(51-35(27)53(24)15-22)57-16-39-9-6-10-52(39)14-21(13-39)34(43)44/h12,17,20,22-24H,3,6-11,13-16H2,1-2,4-5H3,(H2,48,49)/t20?,22-,23+,24-,39+/m1/s1.

What are the key properties of 1-(2-methylpropanoyloxy)ethyl (4R,7S,8R)-13-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-17-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-12,14-difluoro-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]-17-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-12,14-difluoro-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 833.81 g/mol, XLogP of 7.77, 7 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]-17-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-12,14-difluoro-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 176919424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).