2-fluoro-3-methyl-5-[4,6,14-trifluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl]-4-(trifluoromethyl)aniline

C30H32F7N7O — CID 176661017

IUPAC2-fluoro-3-methyl-5-[4,6,14-trifluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl]-4-(trifluoromethyl)aniline
SMILESCc1c(F)c(N)cc(-c2nc3c4c(nc(OCC56CCCN5CCC6)nc4c2F)N2CC(F)NC(F)C2CCC3)c1C(F)(F)F
InChIInChI=1S/C30H32F7N7O/c1-14-21(30(35,36)37)15(11-16(38)22(14)32)24-23(33)25-20-17(39-24)5-2-6-18-26(34)40-19(31)12-44(18)27(20)42-28(41-25)45-13-29-7-3-9-43(29)10-4-8-29/h11,18-19,26,40H,2-10,12-13,38H2,1H3
InChIKeyCCOVZMZWCYKCBX-UHFFFAOYSA-N
MW639.62 g/mol
LogP5.59
Rot. Bonds4

About 2-fluoro-3-methyl-5-[4,6,14-trifluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl]-4-(trifluoromethyl)aniline

2-fluoro-3-methyl-5-[4,6,14-trifluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl]-4-(trifluoromethyl)aniline (PubChem CID 176661017) has the molecular formula C30H32F7N7O and a molecular weight of 639.62 g/mol. Its IUPAC name is 2-fluoro-3-methyl-5-[4,6,14-trifluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-fluoro-3-methyl-5-[4,6,14-trifluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl]-4-(trifluoromethyl)aniline
PubChem CID176661017
Molecular FormulaC30H32F7N7O
Molecular Weight639.62 g/mol
Exact Mass639.26
IUPAC Name2-fluoro-3-methyl-5-[4,6,14-trifluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl]-4-(trifluoromethyl)aniline
SMILESCc1c(F)c(N)cc(-c2nc3c4c(nc(OCC56CCCN5CCC6)nc4c2F)N2CC(F)NC(F)C2CCC3)c1C(F)(F)F
InChIInChI=1S/C30H32F7N7O/c1-14-21(30(35,36)37)15(11-16(38)22(14)32)24-23(33)25-20-17(39-24)5-2-6-18-26(34)40-19(31)12-44(18)27(20)42-28(41-25)45-13-29-7-3-9-43(29)10-4-8-29/h11,18-19,26,40H,2-10,12-13,38H2,1H3
InChIKeyCCOVZMZWCYKCBX-UHFFFAOYSA-N
XLogP5.59
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.62
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-fluoro-3-methyl-5-[4,6,14-trifluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl]-4-(trifluoromethyl)aniline with MolForge

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Related Compounds

3-chloro-5-[(8S)-4,6,13-trifluoro-16-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-4-(trifluoromethyl)aniline;ethane
CID 176660996
ethane;5-ethynyl-6-fluoro-4-[4,6,14-trifluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl]naphthalen-2-amine;1,1,1,3,3,3-hexafluoro-2-methoxy-2-(trifluoromethyl)propane
CID 176660988
5-[(4R,7S,8S,9R)-9-(difluoromethyl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]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]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline
CID 170677263
2-fluoro-5-[(6S,7S,8S)-13-fluoro-16-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dimethyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-3-methyl-4-(trifluoromethyl)aniline
CID 170422648
2-fluoro-5-[(6S,7S,8R)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dimethyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-3-methyl-4-(trifluoromethyl)aniline
CID 170594599
3-[(1R)-1-[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-6-fluoro-3-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyrazin-2-amine
CID 175626005
(4S,7S)-14-fluoro-13-(7-fluoro-8-methylnaphthalen-1-yl)-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene
CID 169254746
5-[(7S,8S)-16-[[(3S,8S)-3-(2,2-difluoroethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-fluoro-8-methyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline
CID 174177379
3-[(1R)-1-[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-methyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]pyridin-2-amine
CID 171756893
ethane;6-[6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-13-(propylaminomethyl)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 176939443
3-chloro-5-[(4S,7R,8S)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]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]-4-(trifluoromethyl)phenol
CID 167274709
3-chloro-5-[(4S,7R,8S)-14-fluoro-17-[[(2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]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]-4-(trifluoromethyl)phenol
CID 167274715

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-methyl-5-[4,6,14-trifluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl]-4-(trifluoromethyl)aniline?
The IUPAC name of 2-fluoro-3-methyl-5-[4,6,14-trifluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl]-4-(trifluoromethyl)aniline (CID 176661017) is 2-fluoro-3-methyl-5-[4,6,14-trifluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl]-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-fluoro-3-methyl-5-[4,6,14-trifluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl]-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-fluoro-3-methyl-5-[4,6,14-trifluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl]-4-(trifluoromethyl)aniline is Cc1c(F)c(N)cc(-c2nc3c4c(nc(OCC56CCCN5CCC6)nc4c2F)N2CC(F)NC(F)C2CCC3)c1C(F)(F)F.
What is the InChIKey of 2-fluoro-3-methyl-5-[4,6,14-trifluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl]-4-(trifluoromethyl)aniline?
The InChIKey is CCOVZMZWCYKCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F7N7O/c1-14-21(30(35,36)37)15(11-16(38)22(14)32)24-23(33)25-20-17(39-24)5-2-6-18-26(34)40-19(31)12-44(18)27(20)42-28(41-25)45-13-29-7-3-9-43(29)10-4-8-29/h11,18-19,26,40H,2-10,12-13,38H2,1H3.
What are the key properties of 2-fluoro-3-methyl-5-[4,6,14-trifluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl]-4-(trifluoromethyl)aniline?
2-fluoro-3-methyl-5-[4,6,14-trifluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl]-4-(trifluoromethyl)aniline has a molecular weight of 639.62 g/mol, XLogP of 5.59, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-methyl-5-[4,6,14-trifluoro-17-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,5,12,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11(19),12,14,16-pentaen-13-yl]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 176661017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).