2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-9-methyl-17-[3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-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

C31H34F5N7O3 — CID 170594977

IUPAC2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-9-methyl-17-[3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-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
SMILESCc1c(F)c(N)cc(-c2nc3c4c(nc(OCCCN5C[C@H]6C[C@@H]5CO6)nc4c2F)N2C[C@H]4CC[C@H](N4)[C@H]2[C@H](C)O3)c1C(F)(F)F
InChIInChI=1S/C31H34F5N7O3/c1-13-22(31(34,35)36)18(9-19(37)23(13)32)25-24(33)26-21-28(41-30(40-26)44-7-3-6-42-11-17-8-16(42)12-45-17)43-10-15-4-5-20(38-15)27(43)14(2)46-29(21)39-25/h9,14-17,20,27,38H,3-8,10-12,37H2,1-2H3/t14-,15+,16+,17+,20-,27+/m0/s1
InChIKeyDFUQIIDUSOGSTP-UPAIRDIWSA-N
MW647.65 g/mol
LogP4.21
Rot. Bonds6

About 2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-9-methyl-17-[3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-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-[3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-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 170594977) has the molecular formula C31H34F5N7O3 and a molecular weight of 647.65 g/mol. Its IUPAC name is 2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-9-methyl-17-[3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-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 Name2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-9-methyl-17-[3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-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 CID170594977
Molecular FormulaC31H34F5N7O3
Molecular Weight647.65 g/mol
Exact Mass647.26
IUPAC Name2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-9-methyl-17-[3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-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
SMILESCc1c(F)c(N)cc(-c2nc3c4c(nc(OCCCN5C[C@H]6C[C@@H]5CO6)nc4c2F)N2C[C@H]4CC[C@H](N4)[C@H]2[C@H](C)O3)c1C(F)(F)F
InChIInChI=1S/C31H34F5N7O3/c1-13-22(31(34,35)36)18(9-19(37)23(13)32)25-24(33)26-21-28(41-30(40-26)44-7-3-6-42-11-17-8-16(42)12-45-17)43-10-15-4-5-20(38-15)27(43)14(2)46-29(21)39-25/h9,14-17,20,27,38H,3-8,10-12,37H2,1-2H3/t14-,15+,16+,17+,20-,27+/m0/s1
InChIKeyDFUQIIDUSOGSTP-UPAIRDIWSA-N
XLogP4.21
TPSA110.89 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.65
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-9-methyl-17-[3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-9-methyl-17-[3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-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-[3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-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 170594977) is 2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-9-methyl-17-[3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-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-[3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-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-[3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-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(OCCCN5C[C@H]6C[C@@H]5CO6)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-[3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-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 DFUQIIDUSOGSTP-UPAIRDIWSA-N. The full InChI is InChI=1S/C31H34F5N7O3/c1-13-22(31(34,35)36)18(9-19(37)23(13)32)25-24(33)26-21-28(41-30(40-26)44-7-3-6-42-11-17-8-16(42)12-45-17)43-10-15-4-5-20(38-15)27(43)14(2)46-29(21)39-25/h9,14-17,20,27,38H,3-8,10-12,37H2,1-2H3/t14-,15+,16+,17+,20-,27+/m0/s1.
What are the key properties of 2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-9-methyl-17-[3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-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-[3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-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 647.65 g/mol, XLogP of 4.21, 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-[3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-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 170594977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).