2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-17-[(2R)-2-fluoro-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]-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

C31H33F6N7O3 — CID 171034577

IUPAC2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-17-[(2R)-2-fluoro-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]-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
SMILESCc1c(F)c(N)cc(-c2nc3c4c(nc(OC[C@H](F)CN5CC6(COC6)C5)nc4c2F)N2C[C@H]4CC[C@H](N4)[C@H]2[C@H](C)O3)c1C(F)(F)F
InChIInChI=1S/C31H33F6N7O3/c1-13-21(31(35,36)37)17(5-18(38)22(13)33)24-23(34)25-20-27(44-7-16-3-4-19(39-16)26(44)14(2)47-28(20)40-24)42-29(41-25)46-8-15(32)6-43-9-30(10-43)11-45-12-30/h5,14-16,19,26,39H,3-4,6-12,38H2,1-2H3/t14-,15+,16+,19-,26+/m0/s1
InChIKeyJBIJIGFVGIOWQH-BQKSRFGMSA-N
MW665.64 g/mol
LogP4.02
Rot. Bonds6

About 2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-17-[(2R)-2-fluoro-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]-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-[(2R)-2-fluoro-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]-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 171034577) has the molecular formula C31H33F6N7O3 and a molecular weight of 665.64 g/mol. Its IUPAC name is 2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-17-[(2R)-2-fluoro-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]-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 Name2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-17-[(2R)-2-fluoro-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]-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 CID171034577
Molecular FormulaC31H33F6N7O3
Molecular Weight665.64 g/mol
Exact Mass665.25
IUPAC Name2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-17-[(2R)-2-fluoro-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]-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
SMILESCc1c(F)c(N)cc(-c2nc3c4c(nc(OC[C@H](F)CN5CC6(COC6)C5)nc4c2F)N2C[C@H]4CC[C@H](N4)[C@H]2[C@H](C)O3)c1C(F)(F)F
InChIInChI=1S/C31H33F6N7O3/c1-13-21(31(35,36)37)17(5-18(38)22(13)33)24-23(34)25-20-27(44-7-16-3-4-19(39-16)26(44)14(2)47-28(20)40-24)42-29(41-25)46-8-15(32)6-43-9-30(10-43)11-45-12-30/h5,14-16,19,26,39H,3-4,6-12,38H2,1-2H3/t14-,15+,16+,19-,26+/m0/s1
InChIKeyJBIJIGFVGIOWQH-BQKSRFGMSA-N
XLogP4.02
TPSA110.89 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.64
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-17-[(2R)-2-fluoro-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-17-[(2R)-2-fluoro-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]-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-[(2R)-2-fluoro-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]-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 171034577) is 2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-17-[(2R)-2-fluoro-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]-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-[(2R)-2-fluoro-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]-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-[(2R)-2-fluoro-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]-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(OC[C@H](F)CN5CC6(COC6)C5)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-[(2R)-2-fluoro-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]-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 JBIJIGFVGIOWQH-BQKSRFGMSA-N. The full InChI is InChI=1S/C31H33F6N7O3/c1-13-21(31(35,36)37)17(5-18(38)22(13)33)24-23(34)25-20-27(44-7-16-3-4-19(39-16)26(44)14(2)47-28(20)40-24)42-29(41-25)46-8-15(32)6-43-9-30(10-43)11-45-12-30/h5,14-16,19,26,39H,3-4,6-12,38H2,1-2H3/t14-,15+,16+,19-,26+/m0/s1.
What are the key properties of 2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-17-[(2R)-2-fluoro-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]-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-[(2R)-2-fluoro-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]-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 665.64 g/mol, XLogP of 4.02, 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-17-[(2R)-2-fluoro-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]-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 171034577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).