(4S,7R)-15-(2-amino-6-fluorophenyl)-14,16-difluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;tert-butyl (4R,7R)-15-(2-amino-6-fluorophenyl)-14,16-difluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate

C68H71F6N11O6 — CID 167550022

About (4S,7R)-15-(2-amino-6-fluorophenyl)-14,16-difluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;tert-butyl (4R,7R)-15-(2-amino-6-fluorophenyl)-14,16-difluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate

(4S,7R)-15-(2-amino-6-fluorophenyl)-14,16-difluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;tert-butyl (4R,7R)-15-(2-amino-6-fluorophenyl)-14,16-difluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate (PubChem CID 167550022) has the molecular formula C68H71F6N11O6 and a molecular weight of 1252.37 g/mol. Its IUPAC name is (4S,7R)-15-(2-amino-6-fluorophenyl)-14,16-difluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;tert-butyl (4R,7R)-15-(2-amino-6-fluorophenyl)-14,16-difluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate.

Molecular Properties

• Compound Name: (4S,7R)-15-(2-amino-6-fluorophenyl)-14,16-difluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;tert-butyl (4R,7R)-15-(2-amino-6-fluorophenyl)-14,16-difluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate
• PubChem CID: 167550022
• Molecular Formula: C68H71F6N11O6
• Molecular Weight: 1252.37 g/mol
• Exact Mass: 1251.55
• IUPAC Name: (4S,7R)-15-(2-amino-6-fluorophenyl)-14,16-difluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;tert-butyl (4R,7R)-15-(2-amino-6-fluorophenyl)-14,16-difluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate
• SMILES: Cc1ccnc(C(C)C)c1-n1c(=O)c2c(c3cc(F)c(-c4c(N)cccc4F)c(F)c31)N1C[C@@H](C)CC[C@@H]1C(=O)N2C.Cc1ccnc(C(C)C)c1-n1c(=O)c2c(c3cc(F)c(-c4c(N)cccc4F)c(F)c31)N1C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]1C(=O)N2C
• InChI: InChI=1S/C36H39F3N6O4.C32H32F3N5O2/c1-17(2)28-29(18(3)12-13-41-28)45-30-20(14-22(38)26(27(30)39)25-21(37)10-9-11-23(25)40)31-32(34(45)47)42(8)33(46)24-16-43(19(4)15-44(24)31)35(48)49-36(5,6)7;1-15(2)26-27(17(4)11-12-37-26)40-28-18(13-20(34)24(25(28)35)23-19(33)7-6-8-21(23)36)29-30(32(40)42)38(5)31(41)22-10-9-16(3)14-39(22)29/h9-14,17,19,24H,15-16,40H2,1-8H3;6-8,11-13,15-16,22H,9-10,14,36H2,1-5H3/t19-,24-;16-,22+/m10/s1
• InChIKey: CGYMEMCYNZFXRT-KZBLDZSPSA-N
• XLogP: 12.34
• TPSA: 198.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1252.37
LogP ≤ 5	12.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,7R)-15-(2-amino-6-fluorophenyl)-14,16-difluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;tert-butyl (4R,7R)-15-(2-amino-6-fluorophenyl)-14,16-difluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate?

The IUPAC name of (4S,7R)-15-(2-amino-6-fluorophenyl)-14,16-difluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;tert-butyl (4R,7R)-15-(2-amino-6-fluorophenyl)-14,16-difluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate (CID 167550022) is (4S,7R)-15-(2-amino-6-fluorophenyl)-14,16-difluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;tert-butyl (4R,7R)-15-(2-amino-6-fluorophenyl)-14,16-difluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate.

What is the SMILES notation for (4S,7R)-15-(2-amino-6-fluorophenyl)-14,16-difluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;tert-butyl (4R,7R)-15-(2-amino-6-fluorophenyl)-14,16-difluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate?

The canonical SMILES for (4S,7R)-15-(2-amino-6-fluorophenyl)-14,16-difluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;tert-butyl (4R,7R)-15-(2-amino-6-fluorophenyl)-14,16-difluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate is Cc1ccnc(C(C)C)c1-n1c(=O)c2c(c3cc(F)c(-c4c(N)cccc4F)c(F)c31)N1C[C@@H](C)CC[C@@H]1C(=O)N2C.Cc1ccnc(C(C)C)c1-n1c(=O)c2c(c3cc(F)c(-c4c(N)cccc4F)c(F)c31)N1C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]1C(=O)N2C.

What is the InChIKey of (4S,7R)-15-(2-amino-6-fluorophenyl)-14,16-difluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;tert-butyl (4R,7R)-15-(2-amino-6-fluorophenyl)-14,16-difluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate?

The InChIKey is CGYMEMCYNZFXRT-KZBLDZSPSA-N. The full InChI is InChI=1S/C36H39F3N6O4.C32H32F3N5O2/c1-17(2)28-29(18(3)12-13-41-28)45-30-20(14-22(38)26(27(30)39)25-21(37)10-9-11-23(25)40)31-32(34(45)47)42(8)33(46)24-16-43(19(4)15-44(24)31)35(48)49-36(5,6)7;1-15(2)26-27(17(4)11-12-37-26)40-28-18(13-20(34)24(25(28)35)23-19(33)7-6-8-21(23)36)29-30(32(40)42)38(5)31(41)22-10-9-16(3)14-39(22)29/h9-14,17,19,24H,15-16,40H2,1-8H3;6-8,11-13,15-16,22H,9-10,14,36H2,1-5H3/t19-,24-;16-,22+/m10/s1.

What are the key properties of (4S,7R)-15-(2-amino-6-fluorophenyl)-14,16-difluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;tert-butyl (4R,7R)-15-(2-amino-6-fluorophenyl)-14,16-difluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate?

(4S,7R)-15-(2-amino-6-fluorophenyl)-14,16-difluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;tert-butyl (4R,7R)-15-(2-amino-6-fluorophenyl)-14,16-difluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate has a molecular weight of 1252.37 g/mol, XLogP of 12.34, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7R)-15-(2-amino-6-fluorophenyl)-14,16-difluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,9,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione;tert-butyl (4R,7R)-15-(2-amino-6-fluorophenyl)-14,16-difluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate is sourced from PubChem (CID 167550022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).