5-[(4R,7S,8S,9S)-17-[[(1R)-2,2-difluoro-1-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)cyclopropyl]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

C33H34F7N7O3 — CID 171034584

About 5-[(4R,7S,8S,9S)-17-[[(1R)-2,2-difluoro-1-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)cyclopropyl]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-[[(1R)-2,2-difluoro-1-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)cyclopropyl]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 171034584) has the molecular formula C33H34F7N7O3 and a molecular weight of 709.67 g/mol. Its IUPAC name is 5-[(4R,7S,8S,9S)-17-[[(1R)-2,2-difluoro-1-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)cyclopropyl]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-[[(1R)-2,2-difluoro-1-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)cyclopropyl]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: 171034584
• Molecular Formula: C33H34F7N7O3
• Molecular Weight: 709.67 g/mol
• Exact Mass: 709.26
• IUPAC Name: 5-[(4R,7S,8S,9S)-17-[[(1R)-2,2-difluoro-1-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)cyclopropyl]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@]5(CN6CC7(COC7)C6)CC5(F)F)nc4c2F)N2C[C@H]4CC[C@H](N4)[C@H]2[C@H](C)O3)c1C(F)(F)F
• InChI: InChI=1S/C33H34F7N7O3/c1-14-21(33(38,39)40)17(5-18(41)22(14)34)24-23(35)25-20-27(47-6-16-3-4-19(42-16)26(47)15(2)50-28(20)43-24)45-29(44-25)49-13-31(7-32(31,36)37)10-46-8-30(9-46)11-48-12-30/h5,15-16,19,26,42H,3-4,6-13,41H2,1-2H3/t15-,16+,19-,26+,31+/m0/s1
• InChIKey: FNXLZFXHSLLYSI-DJQCDJJSSA-N
• XLogP: 4.71
• TPSA: 110.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	709.67
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[[(1R)-2,2-difluoro-1-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)cyclopropyl]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-[[(1R)-2,2-difluoro-1-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)cyclopropyl]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 171034584) is 5-[(4R,7S,8S,9S)-17-[[(1R)-2,2-difluoro-1-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)cyclopropyl]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-[[(1R)-2,2-difluoro-1-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)cyclopropyl]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-[[(1R)-2,2-difluoro-1-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)cyclopropyl]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@]5(CN6CC7(COC7)C6)CC5(F)F)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-[[(1R)-2,2-difluoro-1-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)cyclopropyl]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 FNXLZFXHSLLYSI-DJQCDJJSSA-N. The full InChI is InChI=1S/C33H34F7N7O3/c1-14-21(33(38,39)40)17(5-18(41)22(14)34)24-23(35)25-20-27(47-6-16-3-4-19(42-16)26(47)15(2)50-28(20)43-24)45-29(44-25)49-13-31(7-32(31,36)37)10-46-8-30(9-46)11-48-12-30/h5,15-16,19,26,42H,3-4,6-13,41H2,1-2H3/t15-,16+,19-,26+,31+/m0/s1.

What are the key properties of 5-[(4R,7S,8S,9S)-17-[[(1R)-2,2-difluoro-1-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)cyclopropyl]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-[[(1R)-2,2-difluoro-1-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)cyclopropyl]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 709.67 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4R,7S,8S,9S)-17-[[(1R)-2,2-difluoro-1-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)cyclopropyl]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 171034584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).