5-[(4R,7S,8S,9R)-9-(difluoromethyl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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

C31H31F8N7O2 — CID 170677263

About 5-[(4R,7S,8S,9R)-9-(difluoromethyl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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)-9-(difluoromethyl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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 170677263) has the molecular formula C31H31F8N7O2 and a molecular weight of 685.62 g/mol. Its IUPAC name is 5-[(4R,7S,8S,9R)-9-(difluoromethyl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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)-9-(difluoromethyl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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: 170677263
• Molecular Formula: C31H31F8N7O2
• Molecular Weight: 685.62 g/mol
• Exact Mass: 685.24
• IUPAC Name: 5-[(4R,7S,8S,9R)-9-(difluoromethyl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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@@]56CCCN5C[C@H](F)C6)nc4c2F)N2C[C@H]4CC[C@H](N4)[C@H]2[C@H](C(F)F)O3)c1C(F)(F)F
• InChI: InChI=1S/C31H31F8N7O2/c1-12-19(31(37,38)39)15(7-16(40)20(12)33)22-21(34)23-18-27(44-29(43-23)47-11-30-5-2-6-45(30)9-13(32)8-30)46-10-14-3-4-17(41-14)24(46)25(26(35)36)48-28(18)42-22/h7,13-14,17,24-26,41H,2-6,8-11,40H2,1H3/t13-,14-,17+,24+,25-,30+/m1/s1
• InChIKey: XMXOVQJIPARJCE-YDFHYFKGSA-N
• XLogP: 5.17
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.62
LogP ≤ 5	5.17
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)-9-(difluoromethyl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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)-9-(difluoromethyl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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 170677263) is 5-[(4R,7S,8S,9R)-9-(difluoromethyl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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)-9-(difluoromethyl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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)-9-(difluoromethyl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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@@]56CCCN5C[C@H](F)C6)nc4c2F)N2C[C@H]4CC[C@H](N4)[C@H]2[C@H](C(F)F)O3)c1C(F)(F)F.

What is the InChIKey of 5-[(4R,7S,8S,9R)-9-(difluoromethyl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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 XMXOVQJIPARJCE-YDFHYFKGSA-N. The full InChI is InChI=1S/C31H31F8N7O2/c1-12-19(31(37,38)39)15(7-16(40)20(12)33)22-21(34)23-18-27(44-29(43-23)47-11-30-5-2-6-45(30)9-13(32)8-30)46-10-14-3-4-17(41-14)24(46)25(26(35)36)48-28(18)42-22/h7,13-14,17,24-26,41H,2-6,8-11,40H2,1H3/t13-,14-,17+,24+,25-,30+/m1/s1.

What are the key properties of 5-[(4R,7S,8S,9R)-9-(difluoromethyl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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)-9-(difluoromethyl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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 685.62 g/mol, XLogP of 5.17, 5 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)-9-(difluoromethyl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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 170677263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).