(4R,7S,8S,9S)-13-[5-amino-3-fluoro-2-(trifluoromethoxy)phenyl]-14-fluoro-4-N,4-N,17-N,9,16-pentamethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-4,17-dicarboxamide

C29H30F5N7O4 — CID 178163714

About (4R,7S,8S,9S)-13-[5-amino-3-fluoro-2-(trifluoromethoxy)phenyl]-14-fluoro-4-N,4-N,17-N,9,16-pentamethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-4,17-dicarboxamide

(4R,7S,8S,9S)-13-[5-amino-3-fluoro-2-(trifluoromethoxy)phenyl]-14-fluoro-4-N,4-N,17-N,9,16-pentamethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-4,17-dicarboxamide (PubChem CID 178163714) has the molecular formula C29H30F5N7O4 and a molecular weight of 635.59 g/mol. Its IUPAC name is (4R,7S,8S,9S)-13-[5-amino-3-fluoro-2-(trifluoromethoxy)phenyl]-14-fluoro-4-N,4-N,17-N,9,16-pentamethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-4,17-dicarboxamide.

Molecular Properties

• Compound Name: (4R,7S,8S,9S)-13-[5-amino-3-fluoro-2-(trifluoromethoxy)phenyl]-14-fluoro-4-N,4-N,17-N,9,16-pentamethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-4,17-dicarboxamide
• PubChem CID: 178163714
• Molecular Formula: C29H30F5N7O4
• Molecular Weight: 635.59 g/mol
• Exact Mass: 635.23
• IUPAC Name: (4R,7S,8S,9S)-13-[5-amino-3-fluoro-2-(trifluoromethoxy)phenyl]-14-fluoro-4-N,4-N,17-N,9,16-pentamethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-4,17-dicarboxamide
• SMILES: CNC(=O)c1nc2c3c(nc(-c4cc(N)cc(F)c4OC(F)(F)F)c(F)c3c1C)O[C@@H](C)[C@@H]1[C@@H]3CC[C@](C(=O)N(C)C)(CN21)N3
• InChI: InChI=1S/C29H30F5N7O4/c1-11-17-18-24(37-20(11)25(42)36-3)41-10-28(27(43)40(4)5)7-6-16(39-28)22(41)12(2)44-26(18)38-21(19(17)31)14-8-13(35)9-15(30)23(14)45-29(32,33)34/h8-9,12,16,22,39H,6-7,10,35H2,1-5H3,(H,36,42)/t12-,16-,22+,28+/m0/s1
• InChIKey: DJMXKPHEEHDMQW-APBBHUCUSA-N
• XLogP: 3.27
• TPSA: 134.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.59
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,7S,8S,9S)-13-[5-amino-3-fluoro-2-(trifluoromethoxy)phenyl]-14-fluoro-4-N,4-N,17-N,9,16-pentamethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-4,17-dicarboxamide?

The IUPAC name of (4R,7S,8S,9S)-13-[5-amino-3-fluoro-2-(trifluoromethoxy)phenyl]-14-fluoro-4-N,4-N,17-N,9,16-pentamethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-4,17-dicarboxamide (CID 178163714) is (4R,7S,8S,9S)-13-[5-amino-3-fluoro-2-(trifluoromethoxy)phenyl]-14-fluoro-4-N,4-N,17-N,9,16-pentamethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-4,17-dicarboxamide.

What is the SMILES notation for (4R,7S,8S,9S)-13-[5-amino-3-fluoro-2-(trifluoromethoxy)phenyl]-14-fluoro-4-N,4-N,17-N,9,16-pentamethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-4,17-dicarboxamide?

The canonical SMILES for (4R,7S,8S,9S)-13-[5-amino-3-fluoro-2-(trifluoromethoxy)phenyl]-14-fluoro-4-N,4-N,17-N,9,16-pentamethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-4,17-dicarboxamide is CNC(=O)c1nc2c3c(nc(-c4cc(N)cc(F)c4OC(F)(F)F)c(F)c3c1C)O[C@@H](C)[C@@H]1[C@@H]3CC[C@](C(=O)N(C)C)(CN21)N3.

What is the InChIKey of (4R,7S,8S,9S)-13-[5-amino-3-fluoro-2-(trifluoromethoxy)phenyl]-14-fluoro-4-N,4-N,17-N,9,16-pentamethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-4,17-dicarboxamide?

The InChIKey is DJMXKPHEEHDMQW-APBBHUCUSA-N. The full InChI is InChI=1S/C29H30F5N7O4/c1-11-17-18-24(37-20(11)25(42)36-3)41-10-28(27(43)40(4)5)7-6-16(39-28)22(41)12(2)44-26(18)38-21(19(17)31)14-8-13(35)9-15(30)23(14)45-29(32,33)34/h8-9,12,16,22,39H,6-7,10,35H2,1-5H3,(H,36,42)/t12-,16-,22+,28+/m0/s1.

What are the key properties of (4R,7S,8S,9S)-13-[5-amino-3-fluoro-2-(trifluoromethoxy)phenyl]-14-fluoro-4-N,4-N,17-N,9,16-pentamethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-4,17-dicarboxamide?

(4R,7S,8S,9S)-13-[5-amino-3-fluoro-2-(trifluoromethoxy)phenyl]-14-fluoro-4-N,4-N,17-N,9,16-pentamethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-4,17-dicarboxamide has a molecular weight of 635.59 g/mol, XLogP of 3.27, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,8S,9S)-13-[5-amino-3-fluoro-2-(trifluoromethoxy)phenyl]-14-fluoro-4-N,4-N,17-N,9,16-pentamethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(19),11,13,15,17-pentaene-4,17-dicarboxamide is sourced from PubChem (CID 178163714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).