5-[(4R,7S,8S,9S)-17-[[(5R)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline

C30H30F7N7O2 — CID 170677377

About 5-[(4R,7S,8S,9S)-17-[[(5R)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline

5-[(4R,7S,8S,9S)-17-[[(5R)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline (PubChem CID 170677377) has the molecular formula C30H30F7N7O2 and a molecular weight of 653.60 g/mol. Its IUPAC name is 5-[(4R,7S,8S,9S)-17-[[(5R)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline.

Molecular Properties

• Compound Name: 5-[(4R,7S,8S,9S)-17-[[(5R)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline
• PubChem CID: 170677377
• Molecular Formula: C30H30F7N7O2
• Molecular Weight: 653.60 g/mol
• Exact Mass: 653.23
• IUPAC Name: 5-[(4R,7S,8S,9S)-17-[[(5R)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline
• SMILES: Cc1c(F)c(N)cc(-c2nc3c4c(nc(OC[C@]56CCN5CC(F)(F)C6)nc4c2F)N2C[C@H]4CC[C@H](N4)[C@H]2[C@H](C)O3)c1C(F)(F)F
• InChI: InChI=1S/C30H30F7N7O2/c1-12-19(30(35,36)37)15(7-16(38)20(12)31)22-21(32)23-18-25(42-27(41-23)45-11-28-5-6-43(28)10-29(33,34)9-28)44-8-14-3-4-17(39-14)24(44)13(2)46-26(18)40-22/h7,13-14,17,24,39H,3-6,8-11,38H2,1-2H3/t13-,14+,17-,24+,28+/m0/s1
• InChIKey: JGEULSWTZQFZPZ-KYVNMWRUSA-N
• XLogP: 4.83
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.60
LogP ≤ 5	4.83
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 5-[(4R,7S,8S,9S)-17-[[(5R)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline?

The IUPAC name of 5-[(4R,7S,8S,9S)-17-[[(5R)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline (CID 170677377) is 5-[(4R,7S,8S,9S)-17-[[(5R)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline.

What is the SMILES notation for 5-[(4R,7S,8S,9S)-17-[[(5R)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline?

The canonical SMILES for 5-[(4R,7S,8S,9S)-17-[[(5R)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline is Cc1c(F)c(N)cc(-c2nc3c4c(nc(OC[C@]56CCN5CC(F)(F)C6)nc4c2F)N2C[C@H]4CC[C@H](N4)[C@H]2[C@H](C)O3)c1C(F)(F)F.

What is the InChIKey of 5-[(4R,7S,8S,9S)-17-[[(5R)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline?

The InChIKey is JGEULSWTZQFZPZ-KYVNMWRUSA-N. The full InChI is InChI=1S/C30H30F7N7O2/c1-12-19(30(35,36)37)15(7-16(38)20(12)31)22-21(32)23-18-25(42-27(41-23)45-11-28-5-6-43(28)10-29(33,34)9-28)44-8-14-3-4-17(39-14)24(44)13(2)46-26(18)40-22/h7,13-14,17,24,39H,3-6,8-11,38H2,1-2H3/t13-,14+,17-,24+,28+/m0/s1.

What are the key properties of 5-[(4R,7S,8S,9S)-17-[[(5R)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline?

5-[(4R,7S,8S,9S)-17-[[(5R)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline has a molecular weight of 653.60 g/mol, XLogP of 4.83, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4R,7S,8S,9S)-17-[[(5R)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-14-fluoro-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline is sourced from PubChem (CID 170677377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).