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

C33H37F6N7O3 — CID 170595270

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

2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-17-[[1-[[(2S)-2-(fluoromethyl)morpholin-4-yl]methyl]cyclopropyl]methoxy]-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]-3-methyl-4-(trifluoromethyl)aniline (PubChem CID 170595270) has the molecular formula C33H37F6N7O3 and a molecular weight of 693.69 g/mol. Its IUPAC name is 2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-17-[[1-[[(2S)-2-(fluoromethyl)morpholin-4-yl]methyl]cyclopropyl]methoxy]-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]-3-methyl-4-(trifluoromethyl)aniline.

Molecular Properties

• Compound Name: 2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-17-[[1-[[(2S)-2-(fluoromethyl)morpholin-4-yl]methyl]cyclopropyl]methoxy]-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]-3-methyl-4-(trifluoromethyl)aniline
• PubChem CID: 170595270
• Molecular Formula: C33H37F6N7O3
• Molecular Weight: 693.69 g/mol
• Exact Mass: 693.29
• IUPAC Name: 2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-17-[[1-[[(2S)-2-(fluoromethyl)morpholin-4-yl]methyl]cyclopropyl]methoxy]-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]-3-methyl-4-(trifluoromethyl)aniline
• SMILES: Cc1c(F)c(N)cc(-c2nc3c4c(nc(OCC5(CN6CCO[C@H](CF)C6)CC5)nc4c2F)N2C[C@H]4CC[C@H](N4)[C@H]2[C@H](C)O3)c1C(F)(F)F
• InChI: InChI=1S/C33H37F6N7O3/c1-15-23(33(37,38)39)19(9-20(40)24(15)35)26-25(36)27-22-29(46-11-17-3-4-21(41-17)28(46)16(2)49-30(22)42-26)44-31(43-27)48-14-32(5-6-32)13-45-7-8-47-18(10-34)12-45/h9,16-18,21,28,41H,3-8,10-14,40H2,1-2H3/t16-,17+,18+,21-,28+/m0/s1
• InChIKey: LPBAIKWXBFBXCA-OXWSMSHUSA-N
• XLogP: 4.80
• TPSA: 110.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	693.69
LogP ≤ 5	4.80
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-17-[[1-[[(2S)-2-(fluoromethyl)morpholin-4-yl]methyl]cyclopropyl]methoxy]-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]-3-methyl-4-(trifluoromethyl)aniline?

The IUPAC name of 2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-17-[[1-[[(2S)-2-(fluoromethyl)morpholin-4-yl]methyl]cyclopropyl]methoxy]-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]-3-methyl-4-(trifluoromethyl)aniline (CID 170595270) is 2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-17-[[1-[[(2S)-2-(fluoromethyl)morpholin-4-yl]methyl]cyclopropyl]methoxy]-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]-3-methyl-4-(trifluoromethyl)aniline.

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

The canonical SMILES for 2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-17-[[1-[[(2S)-2-(fluoromethyl)morpholin-4-yl]methyl]cyclopropyl]methoxy]-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]-3-methyl-4-(trifluoromethyl)aniline is Cc1c(F)c(N)cc(-c2nc3c4c(nc(OCC5(CN6CCO[C@H](CF)C6)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-17-[[1-[[(2S)-2-(fluoromethyl)morpholin-4-yl]methyl]cyclopropyl]methoxy]-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]-3-methyl-4-(trifluoromethyl)aniline?

The InChIKey is LPBAIKWXBFBXCA-OXWSMSHUSA-N. The full InChI is InChI=1S/C33H37F6N7O3/c1-15-23(33(37,38)39)19(9-20(40)24(15)35)26-25(36)27-22-29(46-11-17-3-4-21(41-17)28(46)16(2)49-30(22)42-26)44-31(43-27)48-14-32(5-6-32)13-45-7-8-47-18(10-34)12-45/h9,16-18,21,28,41H,3-8,10-14,40H2,1-2H3/t16-,17+,18+,21-,28+/m0/s1.

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

2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-17-[[1-[[(2S)-2-(fluoromethyl)morpholin-4-yl]methyl]cyclopropyl]methoxy]-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]-3-methyl-4-(trifluoromethyl)aniline has a molecular weight of 693.69 g/mol, XLogP of 4.80, 7 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-17-[[1-[[(2S)-2-(fluoromethyl)morpholin-4-yl]methyl]cyclopropyl]methoxy]-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]-3-methyl-4-(trifluoromethyl)aniline is sourced from PubChem (CID 170595270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).