3-chloro-5-[6-fluoro-12-[fluoro-(1-fluoropropylamino)methyl]-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]-4-(trifluoromethyl)aniline;ethane

C35H50ClF6N7O — CID 176661163

IUPAC3-chloro-5-[6-fluoro-12-[fluoro-(1-fluoropropylamino)methyl]-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]-4-(trifluoromethyl)aniline;ethane
SMILESCC.CC.CC.CCC(F)NC(F)C1CCc2nc(-c3cc(N)cc(Cl)c3C(F)(F)F)c(F)c3nc(OCC45CCCN4CCC5)nc(c23)N1
InChIInChI=1S/C29H32ClF6N7O.3C2H6/c1-2-19(31)40-25(33)18-6-5-17-20-24(22(32)23(38-17)15-11-14(37)12-16(30)21(15)29(34,35)36)41-27(42-26(20)39-18)44-13-28-7-3-9-43(28)10-4-8-28;3*1-2/h11-12,18-19,25,40H,2-10,13,37H2,1H3,(H,39,41,42);3*1-2H3
InChIKeyHNUKKNGXWHYODZ-UHFFFAOYSA-N
MW734.27 g/mol
LogP9.49
Rot. Bonds8

About 3-chloro-5-[6-fluoro-12-[fluoro-(1-fluoropropylamino)methyl]-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]-4-(trifluoromethyl)aniline;ethane

3-chloro-5-[6-fluoro-12-[fluoro-(1-fluoropropylamino)methyl]-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]-4-(trifluoromethyl)aniline;ethane (PubChem CID 176661163) has the molecular formula C35H50ClF6N7O and a molecular weight of 734.27 g/mol. Its IUPAC name is 3-chloro-5-[6-fluoro-12-[fluoro-(1-fluoropropylamino)methyl]-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]-4-(trifluoromethyl)aniline;ethane.

Molecular Properties

Compound Name3-chloro-5-[6-fluoro-12-[fluoro-(1-fluoropropylamino)methyl]-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]-4-(trifluoromethyl)aniline;ethane
PubChem CID176661163
Molecular FormulaC35H50ClF6N7O
Molecular Weight734.27 g/mol
Exact Mass733.37
IUPAC Name3-chloro-5-[6-fluoro-12-[fluoro-(1-fluoropropylamino)methyl]-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]-4-(trifluoromethyl)aniline;ethane
SMILESCC.CC.CC.CCC(F)NC(F)C1CCc2nc(-c3cc(N)cc(Cl)c3C(F)(F)F)c(F)c3nc(OCC45CCCN4CCC5)nc(c23)N1
InChIInChI=1S/C29H32ClF6N7O.3C2H6/c1-2-19(31)40-25(33)18-6-5-17-20-24(22(32)23(38-17)15-11-14(37)12-16(30)21(15)29(34,35)36)41-27(42-26(20)39-18)44-13-28-7-3-9-43(28)10-4-8-28;3*1-2/h11-12,18-19,25,40H,2-10,13,37H2,1H3,(H,39,41,42);3*1-2H3
InChIKeyHNUKKNGXWHYODZ-UHFFFAOYSA-N
XLogP9.49
TPSA101.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.27
LogP ≤ 59.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-chloro-5-[6-fluoro-12-[fluoro-(1-fluoropropylamino)methyl]-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]-4-(trifluoromethyl)aniline;ethane with MolForge

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Related Compounds

7-(8-chloronaphthalen-1-yl)-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
CID 156117468
US11453683, Example 33
CID 156124826
US11453683, Example 98
CID 156124869
US11453683, Example 115
CID 156124688
US11453683, Example 175
CID 156124700
US11453683, Example 312
CID 156124731
US11453683, Example 425
CID 156124757
US11453683, Example 414
CID 156124767
US11453683, Example 29
CID 156124792
US20230279025, Example 33
CID 156124797
US20230279025, Example 151
CID 156124820
US11453683, Example 322
CID 156124847

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[6-fluoro-12-[fluoro-(1-fluoropropylamino)methyl]-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]-4-(trifluoromethyl)aniline;ethane?
The IUPAC name of 3-chloro-5-[6-fluoro-12-[fluoro-(1-fluoropropylamino)methyl]-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]-4-(trifluoromethyl)aniline;ethane (CID 176661163) is 3-chloro-5-[6-fluoro-12-[fluoro-(1-fluoropropylamino)methyl]-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]-4-(trifluoromethyl)aniline;ethane.
What is the SMILES notation for 3-chloro-5-[6-fluoro-12-[fluoro-(1-fluoropropylamino)methyl]-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]-4-(trifluoromethyl)aniline;ethane?
The canonical SMILES for 3-chloro-5-[6-fluoro-12-[fluoro-(1-fluoropropylamino)methyl]-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]-4-(trifluoromethyl)aniline;ethane is CC.CC.CC.CCC(F)NC(F)C1CCc2nc(-c3cc(N)cc(Cl)c3C(F)(F)F)c(F)c3nc(OCC45CCCN4CCC5)nc(c23)N1.
What is the InChIKey of 3-chloro-5-[6-fluoro-12-[fluoro-(1-fluoropropylamino)methyl]-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]-4-(trifluoromethyl)aniline;ethane?
The InChIKey is HNUKKNGXWHYODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClF6N7O.3C2H6/c1-2-19(31)40-25(33)18-6-5-17-20-24(22(32)23(38-17)15-11-14(37)12-16(30)21(15)29(34,35)36)41-27(42-26(20)39-18)44-13-28-7-3-9-43(28)10-4-8-28;3*1-2/h11-12,18-19,25,40H,2-10,13,37H2,1H3,(H,39,41,42);3*1-2H3.
What are the key properties of 3-chloro-5-[6-fluoro-12-[fluoro-(1-fluoropropylamino)methyl]-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]-4-(trifluoromethyl)aniline;ethane?
3-chloro-5-[6-fluoro-12-[fluoro-(1-fluoropropylamino)methyl]-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]-4-(trifluoromethyl)aniline;ethane has a molecular weight of 734.27 g/mol, XLogP of 9.49, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[6-fluoro-12-[fluoro-(1-fluoropropylamino)methyl]-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]-4-(trifluoromethyl)aniline;ethane is sourced from PubChem (CID 176661163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).