2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-17-[[(3R)-3-fluoro-1-azabicyclo[3.2.0]heptan-5-yl]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

C30H31F6N7O2 — CID 170677445

About 2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-17-[[(3R)-3-fluoro-1-azabicyclo[3.2.0]heptan-5-yl]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-[[(3R)-3-fluoro-1-azabicyclo[3.2.0]heptan-5-yl]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 170677445) has the molecular formula C30H31F6N7O2 and a molecular weight of 635.61 g/mol. Its IUPAC name is 2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-17-[[(3R)-3-fluoro-1-azabicyclo[3.2.0]heptan-5-yl]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-[[(3R)-3-fluoro-1-azabicyclo[3.2.0]heptan-5-yl]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: 170677445
• Molecular Formula: C30H31F6N7O2
• Molecular Weight: 635.61 g/mol
• Exact Mass: 635.24
• IUPAC Name: 2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-17-[[(3R)-3-fluoro-1-azabicyclo[3.2.0]heptan-5-yl]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(OCC56CCN5C[C@H](F)C6)nc4c2F)N2C[C@H]4CC[C@H](N4)[C@H]2[C@H](C)O3)c1C(F)(F)F
• InChI: InChI=1S/C30H31F6N7O2/c1-12-20(30(34,35)36)16(7-17(37)21(12)32)23-22(33)24-19-26(41-28(40-24)44-11-29-5-6-42(29)9-14(31)8-29)43-10-15-3-4-18(38-15)25(43)13(2)45-27(19)39-23/h7,13-15,18,25,38H,3-6,8-11,37H2,1-2H3/t13-,14+,15+,18-,25+,29?/m0/s1
• InChIKey: FXYGXWVEQAQBMY-BAWVKUIQSA-N
• XLogP: 4.53
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.61
LogP ≤ 5	4.53
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 2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-17-[[(3R)-3-fluoro-1-azabicyclo[3.2.0]heptan-5-yl]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-[[(3R)-3-fluoro-1-azabicyclo[3.2.0]heptan-5-yl]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 170677445) is 2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-17-[[(3R)-3-fluoro-1-azabicyclo[3.2.0]heptan-5-yl]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-[[(3R)-3-fluoro-1-azabicyclo[3.2.0]heptan-5-yl]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-[[(3R)-3-fluoro-1-azabicyclo[3.2.0]heptan-5-yl]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(OCC56CCN5C[C@H](F)C6)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-[[(3R)-3-fluoro-1-azabicyclo[3.2.0]heptan-5-yl]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 FXYGXWVEQAQBMY-BAWVKUIQSA-N. The full InChI is InChI=1S/C30H31F6N7O2/c1-12-20(30(34,35)36)16(7-17(37)21(12)32)23-22(33)24-19-26(41-28(40-24)44-11-29-5-6-42(29)9-14(31)8-29)43-10-15-3-4-18(38-15)25(43)13(2)45-27(19)39-23/h7,13-15,18,25,38H,3-6,8-11,37H2,1-2H3/t13-,14+,15+,18-,25+,29?/m0/s1.

What are the key properties of 2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-17-[[(3R)-3-fluoro-1-azabicyclo[3.2.0]heptan-5-yl]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-[[(3R)-3-fluoro-1-azabicyclo[3.2.0]heptan-5-yl]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 635.61 g/mol, XLogP of 4.53, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-17-[[(3R)-3-fluoro-1-azabicyclo[3.2.0]heptan-5-yl]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 170677445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).