2,6-difluoro-3-[(4R,7S,8S,9S)-14-fluoro-9-methyl-17-[[1-(morpholin-4-ylmethyl)cyclopropyl]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]-5-methyl-4-(trifluoromethyl)aniline

C32H35F6N7O3 — CID 170594852

About 2,6-difluoro-3-[(4R,7S,8S,9S)-14-fluoro-9-methyl-17-[[1-(morpholin-4-ylmethyl)cyclopropyl]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]-5-methyl-4-(trifluoromethyl)aniline

2,6-difluoro-3-[(4R,7S,8S,9S)-14-fluoro-9-methyl-17-[[1-(morpholin-4-ylmethyl)cyclopropyl]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]-5-methyl-4-(trifluoromethyl)aniline (PubChem CID 170594852) has the molecular formula C32H35F6N7O3 and a molecular weight of 679.67 g/mol. Its IUPAC name is 2,6-difluoro-3-[(4R,7S,8S,9S)-14-fluoro-9-methyl-17-[[1-(morpholin-4-ylmethyl)cyclopropyl]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]-5-methyl-4-(trifluoromethyl)aniline.

Molecular Properties

• Compound Name: 2,6-difluoro-3-[(4R,7S,8S,9S)-14-fluoro-9-methyl-17-[[1-(morpholin-4-ylmethyl)cyclopropyl]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]-5-methyl-4-(trifluoromethyl)aniline
• PubChem CID: 170594852
• Molecular Formula: C32H35F6N7O3
• Molecular Weight: 679.67 g/mol
• Exact Mass: 679.27
• IUPAC Name: 2,6-difluoro-3-[(4R,7S,8S,9S)-14-fluoro-9-methyl-17-[[1-(morpholin-4-ylmethyl)cyclopropyl]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]-5-methyl-4-(trifluoromethyl)aniline
• SMILES: Cc1c(F)c(N)c(F)c(-c2nc3c4c(nc(OCC5(CN6CCOCC6)CC5)nc4c2F)N2C[C@H]4CC[C@H](N4)[C@H]2[C@H](C)O3)c1C(F)(F)F
• InChI: InChI=1S/C32H35F6N7O3/c1-14-20(32(36,37)38)18(22(34)24(39)21(14)33)25-23(35)26-19-28(45-11-16-3-4-17(40-16)27(45)15(2)48-29(19)41-25)43-30(42-26)47-13-31(5-6-31)12-44-7-9-46-10-8-44/h15-17,27,40H,3-13,39H2,1-2H3/t15-,16+,17-,27+/m0/s1
• InChIKey: KVFCCPGVLMBZCQ-VSDFPFFJSA-N
• XLogP: 4.60
• TPSA: 110.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	679.67
LogP ≤ 5	4.60
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 2,6-difluoro-3-[(4R,7S,8S,9S)-14-fluoro-9-methyl-17-[[1-(morpholin-4-ylmethyl)cyclopropyl]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]-5-methyl-4-(trifluoromethyl)aniline?

The IUPAC name of 2,6-difluoro-3-[(4R,7S,8S,9S)-14-fluoro-9-methyl-17-[[1-(morpholin-4-ylmethyl)cyclopropyl]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]-5-methyl-4-(trifluoromethyl)aniline (CID 170594852) is 2,6-difluoro-3-[(4R,7S,8S,9S)-14-fluoro-9-methyl-17-[[1-(morpholin-4-ylmethyl)cyclopropyl]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]-5-methyl-4-(trifluoromethyl)aniline.

What is the SMILES notation for 2,6-difluoro-3-[(4R,7S,8S,9S)-14-fluoro-9-methyl-17-[[1-(morpholin-4-ylmethyl)cyclopropyl]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]-5-methyl-4-(trifluoromethyl)aniline?

The canonical SMILES for 2,6-difluoro-3-[(4R,7S,8S,9S)-14-fluoro-9-methyl-17-[[1-(morpholin-4-ylmethyl)cyclopropyl]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]-5-methyl-4-(trifluoromethyl)aniline is Cc1c(F)c(N)c(F)c(-c2nc3c4c(nc(OCC5(CN6CCOCC6)CC5)nc4c2F)N2C[C@H]4CC[C@H](N4)[C@H]2[C@H](C)O3)c1C(F)(F)F.

What is the InChIKey of 2,6-difluoro-3-[(4R,7S,8S,9S)-14-fluoro-9-methyl-17-[[1-(morpholin-4-ylmethyl)cyclopropyl]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]-5-methyl-4-(trifluoromethyl)aniline?

The InChIKey is KVFCCPGVLMBZCQ-VSDFPFFJSA-N. The full InChI is InChI=1S/C32H35F6N7O3/c1-14-20(32(36,37)38)18(22(34)24(39)21(14)33)25-23(35)26-19-28(45-11-16-3-4-17(40-16)27(45)15(2)48-29(19)41-25)43-30(42-26)47-13-31(5-6-31)12-44-7-9-46-10-8-44/h15-17,27,40H,3-13,39H2,1-2H3/t15-,16+,17-,27+/m0/s1.

What are the key properties of 2,6-difluoro-3-[(4R,7S,8S,9S)-14-fluoro-9-methyl-17-[[1-(morpholin-4-ylmethyl)cyclopropyl]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]-5-methyl-4-(trifluoromethyl)aniline?

2,6-difluoro-3-[(4R,7S,8S,9S)-14-fluoro-9-methyl-17-[[1-(morpholin-4-ylmethyl)cyclopropyl]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]-5-methyl-4-(trifluoromethyl)aniline has a molecular weight of 679.67 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-difluoro-3-[(4R,7S,8S,9S)-14-fluoro-9-methyl-17-[[1-(morpholin-4-ylmethyl)cyclopropyl]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]-5-methyl-4-(trifluoromethyl)aniline is sourced from PubChem (CID 170594852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).