2-fluoro-5-[(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]-3-methyl-4-(trifluoromethyl)aniline

C32H36F5N7O3 — CID 170595167

About 2-fluoro-5-[(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]-3-methyl-4-(trifluoromethyl)aniline

2-fluoro-5-[(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]-3-methyl-4-(trifluoromethyl)aniline (PubChem CID 170595167) has the molecular formula C32H36F5N7O3 and a molecular weight of 661.68 g/mol. Its IUPAC name is 2-fluoro-5-[(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]-3-methyl-4-(trifluoromethyl)aniline.

Molecular Properties

• Compound Name: 2-fluoro-5-[(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]-3-methyl-4-(trifluoromethyl)aniline
• PubChem CID: 170595167
• Molecular Formula: C32H36F5N7O3
• Molecular Weight: 661.68 g/mol
• Exact Mass: 661.28
• IUPAC Name: 2-fluoro-5-[(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]-3-methyl-4-(trifluoromethyl)aniline
• SMILES: Cc1c(F)c(N)cc(-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/C32H36F5N7O3/c1-15-22(32(35,36)37)18(11-19(38)23(15)33)25-24(34)26-21-28(44-12-17-3-4-20(39-17)27(44)16(2)47-29(21)40-25)42-30(41-26)46-14-31(5-6-31)13-43-7-9-45-10-8-43/h11,16-17,20,27,39H,3-10,12-14,38H2,1-2H3/t16-,17+,20-,27+/m0/s1
• InChIKey: OVOIVHRDGQPJOR-YHECPPGYSA-N
• XLogP: 4.46
• TPSA: 110.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	661.68
LogP ≤ 5	4.46
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-fluoro-5-[(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]-3-methyl-4-(trifluoromethyl)aniline?

The IUPAC name of 2-fluoro-5-[(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]-3-methyl-4-(trifluoromethyl)aniline (CID 170595167) is 2-fluoro-5-[(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]-3-methyl-4-(trifluoromethyl)aniline.

What is the SMILES notation for 2-fluoro-5-[(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]-3-methyl-4-(trifluoromethyl)aniline?

The canonical SMILES for 2-fluoro-5-[(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]-3-methyl-4-(trifluoromethyl)aniline is Cc1c(F)c(N)cc(-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-fluoro-5-[(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]-3-methyl-4-(trifluoromethyl)aniline?

The InChIKey is OVOIVHRDGQPJOR-YHECPPGYSA-N. The full InChI is InChI=1S/C32H36F5N7O3/c1-15-22(32(35,36)37)18(11-19(38)23(15)33)25-24(34)26-21-28(44-12-17-3-4-20(39-17)27(44)16(2)47-29(21)40-25)42-30(41-26)46-14-31(5-6-31)13-43-7-9-45-10-8-43/h11,16-17,20,27,39H,3-10,12-14,38H2,1-2H3/t16-,17+,20-,27+/m0/s1.

What are the key properties of 2-fluoro-5-[(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]-3-methyl-4-(trifluoromethyl)aniline?

2-fluoro-5-[(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]-3-methyl-4-(trifluoromethyl)aniline has a molecular weight of 661.68 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-5-[(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]-3-methyl-4-(trifluoromethyl)aniline is sourced from PubChem (CID 170595167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).