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

C28H29F5N6O4 — CID 178163966

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

(4R,7S,8S)-13-[5-amino-3-fluoro-2-(trifluoromethoxy)phenyl]-14-fluoro-N-(2-hydroxyethyl)-9,16,17-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-4-carboxamide (PubChem CID 178163966) has the molecular formula C28H29F5N6O4 and a molecular weight of 608.57 g/mol. Its IUPAC name is (4R,7S,8S)-13-[5-amino-3-fluoro-2-(trifluoromethoxy)phenyl]-14-fluoro-N-(2-hydroxyethyl)-9,16,17-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-4-carboxamide.

Molecular Properties

• Compound Name: (4R,7S,8S)-13-[5-amino-3-fluoro-2-(trifluoromethoxy)phenyl]-14-fluoro-N-(2-hydroxyethyl)-9,16,17-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-4-carboxamide
• PubChem CID: 178163966
• Molecular Formula: C28H29F5N6O4
• Molecular Weight: 608.57 g/mol
• Exact Mass: 608.22
• IUPAC Name: (4R,7S,8S)-13-[5-amino-3-fluoro-2-(trifluoromethoxy)phenyl]-14-fluoro-N-(2-hydroxyethyl)-9,16,17-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-4-carboxamide
• SMILES: Cc1nc2c3c(nc(-c4cc(N)cc(F)c4OC(F)(F)F)c(F)c3c1C)OC(C)[C@@H]1[C@@H]3CC[C@](C(=O)NCCO)(CN21)N3
• InChI: InChI=1S/C28H29F5N6O4/c1-11-12(2)36-24-19-18(11)20(30)21(15-8-14(34)9-16(29)23(15)43-28(31,32)33)37-25(19)42-13(3)22-17-4-5-27(38-17,10-39(22)24)26(41)35-6-7-40/h8-9,13,17,22,38,40H,4-7,10,34H2,1-3H3,(H,35,41)/t13?,17-,22+,27+/m0/s1
• InChIKey: BDTMOMGHWIMYSL-KNQRWSJQSA-N
• XLogP: 3.24
• TPSA: 134.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.57
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	4
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)-13-[5-amino-3-fluoro-2-(trifluoromethoxy)phenyl]-14-fluoro-N-(2-hydroxyethyl)-9,16,17-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-4-carboxamide?

The IUPAC name of (4R,7S,8S)-13-[5-amino-3-fluoro-2-(trifluoromethoxy)phenyl]-14-fluoro-N-(2-hydroxyethyl)-9,16,17-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-4-carboxamide (CID 178163966) is (4R,7S,8S)-13-[5-amino-3-fluoro-2-(trifluoromethoxy)phenyl]-14-fluoro-N-(2-hydroxyethyl)-9,16,17-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-4-carboxamide.

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

The canonical SMILES for (4R,7S,8S)-13-[5-amino-3-fluoro-2-(trifluoromethoxy)phenyl]-14-fluoro-N-(2-hydroxyethyl)-9,16,17-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-4-carboxamide is Cc1nc2c3c(nc(-c4cc(N)cc(F)c4OC(F)(F)F)c(F)c3c1C)OC(C)[C@@H]1[C@@H]3CC[C@](C(=O)NCCO)(CN21)N3.

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

The InChIKey is BDTMOMGHWIMYSL-KNQRWSJQSA-N. The full InChI is InChI=1S/C28H29F5N6O4/c1-11-12(2)36-24-19-18(11)20(30)21(15-8-14(34)9-16(29)23(15)43-28(31,32)33)37-25(19)42-13(3)22-17-4-5-27(38-17,10-39(22)24)26(41)35-6-7-40/h8-9,13,17,22,38,40H,4-7,10,34H2,1-3H3,(H,35,41)/t13?,17-,22+,27+/m0/s1.

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

(4R,7S,8S)-13-[5-amino-3-fluoro-2-(trifluoromethoxy)phenyl]-14-fluoro-N-(2-hydroxyethyl)-9,16,17-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-4-carboxamide has a molecular weight of 608.57 g/mol, XLogP of 3.24, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,8S)-13-[5-amino-3-fluoro-2-(trifluoromethoxy)phenyl]-14-fluoro-N-(2-hydroxyethyl)-9,16,17-trimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-4-carboxamide is sourced from PubChem (CID 178163966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).