2-[(4S,7S,8S,9S)-13-[5-amino-3-fluoro-2-(trifluoromethoxy)phenyl]-17-[2-(dimethylamino)ethyl]-14-fluoro-9,16-dimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-4-yl]acetonitrile

C30H32F5N7O2 — CID 178163945

About 2-[(4S,7S,8S,9S)-13-[5-amino-3-fluoro-2-(trifluoromethoxy)phenyl]-17-[2-(dimethylamino)ethyl]-14-fluoro-9,16-dimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-4-yl]acetonitrile

2-[(4S,7S,8S,9S)-13-[5-amino-3-fluoro-2-(trifluoromethoxy)phenyl]-17-[2-(dimethylamino)ethyl]-14-fluoro-9,16-dimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-4-yl]acetonitrile (PubChem CID 178163945) has the molecular formula C30H32F5N7O2 and a molecular weight of 617.62 g/mol. Its IUPAC name is 2-[(4S,7S,8S,9S)-13-[5-amino-3-fluoro-2-(trifluoromethoxy)phenyl]-17-[2-(dimethylamino)ethyl]-14-fluoro-9,16-dimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-4-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(4S,7S,8S,9S)-13-[5-amino-3-fluoro-2-(trifluoromethoxy)phenyl]-17-[2-(dimethylamino)ethyl]-14-fluoro-9,16-dimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-4-yl]acetonitrile
• PubChem CID: 178163945
• Molecular Formula: C30H32F5N7O2
• Molecular Weight: 617.62 g/mol
• Exact Mass: 617.25
• IUPAC Name: 2-[(4S,7S,8S,9S)-13-[5-amino-3-fluoro-2-(trifluoromethoxy)phenyl]-17-[2-(dimethylamino)ethyl]-14-fluoro-9,16-dimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-4-yl]acetonitrile
• SMILES: Cc1c(CCN(C)C)nc2c3c(nc(-c4cc(N)cc(F)c4OC(F)(F)F)c(F)c13)O[C@@H](C)[C@@H]1[C@@H]3CC[C@](CC#N)(CN21)N3
• InChI: InChI=1S/C30H32F5N7O2/c1-14-19(6-10-41(3)4)38-27-22-21(14)23(32)24(17-11-16(37)12-18(31)26(17)44-30(33,34)35)39-28(22)43-15(2)25-20-5-7-29(40-20,8-9-36)13-42(25)27/h11-12,15,20,25,40H,5-8,10,13,37H2,1-4H3/t15-,20-,25+,29-/m0/s1
• InChIKey: ZYDVABMSXVOCFJ-LISABCMWSA-N
• XLogP: 4.84
• TPSA: 112.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.62
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
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 2-[(4S,7S,8S,9S)-13-[5-amino-3-fluoro-2-(trifluoromethoxy)phenyl]-17-[2-(dimethylamino)ethyl]-14-fluoro-9,16-dimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-4-yl]acetonitrile?

The IUPAC name of 2-[(4S,7S,8S,9S)-13-[5-amino-3-fluoro-2-(trifluoromethoxy)phenyl]-17-[2-(dimethylamino)ethyl]-14-fluoro-9,16-dimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-4-yl]acetonitrile (CID 178163945) is 2-[(4S,7S,8S,9S)-13-[5-amino-3-fluoro-2-(trifluoromethoxy)phenyl]-17-[2-(dimethylamino)ethyl]-14-fluoro-9,16-dimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-4-yl]acetonitrile.

What is the SMILES notation for 2-[(4S,7S,8S,9S)-13-[5-amino-3-fluoro-2-(trifluoromethoxy)phenyl]-17-[2-(dimethylamino)ethyl]-14-fluoro-9,16-dimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-4-yl]acetonitrile?

The canonical SMILES for 2-[(4S,7S,8S,9S)-13-[5-amino-3-fluoro-2-(trifluoromethoxy)phenyl]-17-[2-(dimethylamino)ethyl]-14-fluoro-9,16-dimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-4-yl]acetonitrile is Cc1c(CCN(C)C)nc2c3c(nc(-c4cc(N)cc(F)c4OC(F)(F)F)c(F)c13)O[C@@H](C)[C@@H]1[C@@H]3CC[C@](CC#N)(CN21)N3.

What is the InChIKey of 2-[(4S,7S,8S,9S)-13-[5-amino-3-fluoro-2-(trifluoromethoxy)phenyl]-17-[2-(dimethylamino)ethyl]-14-fluoro-9,16-dimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-4-yl]acetonitrile?

The InChIKey is ZYDVABMSXVOCFJ-LISABCMWSA-N. The full InChI is InChI=1S/C30H32F5N7O2/c1-14-19(6-10-41(3)4)38-27-22-21(14)23(32)24(17-11-16(37)12-18(31)26(17)44-30(33,34)35)39-28(22)43-15(2)25-20-5-7-29(40-20,8-9-36)13-42(25)27/h11-12,15,20,25,40H,5-8,10,13,37H2,1-4H3/t15-,20-,25+,29-/m0/s1.

What are the key properties of 2-[(4S,7S,8S,9S)-13-[5-amino-3-fluoro-2-(trifluoromethoxy)phenyl]-17-[2-(dimethylamino)ethyl]-14-fluoro-9,16-dimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-4-yl]acetonitrile?

2-[(4S,7S,8S,9S)-13-[5-amino-3-fluoro-2-(trifluoromethoxy)phenyl]-17-[2-(dimethylamino)ethyl]-14-fluoro-9,16-dimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-4-yl]acetonitrile has a molecular weight of 617.62 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S,7S,8S,9S)-13-[5-amino-3-fluoro-2-(trifluoromethoxy)phenyl]-17-[2-(dimethylamino)ethyl]-14-fluoro-9,16-dimethyl-10-oxa-2,12,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-4-yl]acetonitrile is sourced from PubChem (CID 178163945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).