5-[(4R,7S,8S,9R)-17-[[(5S)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-14-fluoro-9-(trifluoromethyl)-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

C30H27F10N7O2 — CID 170677257

About 5-[(4R,7S,8S,9R)-17-[[(5S)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-14-fluoro-9-(trifluoromethyl)-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,9R)-17-[[(5S)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-14-fluoro-9-(trifluoromethyl)-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 170677257) has the molecular formula C30H27F10N7O2 and a molecular weight of 707.57 g/mol. Its IUPAC name is 5-[(4R,7S,8S,9R)-17-[[(5S)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-14-fluoro-9-(trifluoromethyl)-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,9R)-17-[[(5S)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-14-fluoro-9-(trifluoromethyl)-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: 170677257
• Molecular Formula: C30H27F10N7O2
• Molecular Weight: 707.57 g/mol
• Exact Mass: 707.21
• IUPAC Name: 5-[(4R,7S,8S,9R)-17-[[(5S)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-14-fluoro-9-(trifluoromethyl)-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(F)(F)F)O3)c1C(F)(F)F
• InChI: InChI=1S/C30H27F10N7O2/c1-11-17(29(35,36)37)13(6-14(41)18(11)31)20-19(32)21-16-24(45-26(44-21)48-10-27-4-5-46(27)9-28(33,34)8-27)47-7-12-2-3-15(42-12)22(47)23(30(38,39)40)49-25(16)43-20/h6,12,15,22-23,42H,2-5,7-10,41H2,1H3/t12-,15+,22+,23-,27+/m1/s1
• InChIKey: UITFJADXTDIVFG-ITSIWXKYSA-N
• XLogP: 5.37
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.57
LogP ≤ 5	5.37
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,9R)-17-[[(5S)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-14-fluoro-9-(trifluoromethyl)-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,9R)-17-[[(5S)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-14-fluoro-9-(trifluoromethyl)-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 170677257) is 5-[(4R,7S,8S,9R)-17-[[(5S)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-14-fluoro-9-(trifluoromethyl)-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,9R)-17-[[(5S)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-14-fluoro-9-(trifluoromethyl)-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,9R)-17-[[(5S)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-14-fluoro-9-(trifluoromethyl)-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(F)(F)F)O3)c1C(F)(F)F.

What is the InChIKey of 5-[(4R,7S,8S,9R)-17-[[(5S)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-14-fluoro-9-(trifluoromethyl)-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 UITFJADXTDIVFG-ITSIWXKYSA-N. The full InChI is InChI=1S/C30H27F10N7O2/c1-11-17(29(35,36)37)13(6-14(41)18(11)31)20-19(32)21-16-24(45-26(44-21)48-10-27-4-5-46(27)9-28(33,34)8-27)47-7-12-2-3-15(42-12)22(47)23(30(38,39)40)49-25(16)43-20/h6,12,15,22-23,42H,2-5,7-10,41H2,1H3/t12-,15+,22+,23-,27+/m1/s1.

What are the key properties of 5-[(4R,7S,8S,9R)-17-[[(5S)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-14-fluoro-9-(trifluoromethyl)-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,9R)-17-[[(5S)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-14-fluoro-9-(trifluoromethyl)-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 707.57 g/mol, XLogP of 5.37, 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,9R)-17-[[(5S)-3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl]methoxy]-14-fluoro-9-(trifluoromethyl)-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 170677257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).