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

C29H32ClF6N7O — CID 176661164

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
SMILESCCC(F)NC(F)C1CCc2nc(-c3cc(N)cc(Cl)c3C(F)(F)F)c(F)c3nc(OCC45CCCN4CCC5)nc(c23)N1
InChIInChI=1S/C29H32ClF6N7O/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/h11-12,18-19,25,40H,2-10,13,37H2,1H3,(H,39,41,42)
InChIKeyNSTNAEIPRIXTQJ-UHFFFAOYSA-N
MW644.06 g/mol
LogP6.41
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

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 (PubChem CID 176661164) has the molecular formula C29H32ClF6N7O and a molecular weight of 644.06 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.

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
PubChem CID176661164
Molecular FormulaC29H32ClF6N7O
Molecular Weight644.06 g/mol
Exact Mass643.23
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
SMILESCCC(F)NC(F)C1CCc2nc(-c3cc(N)cc(Cl)c3C(F)(F)F)c(F)c3nc(OCC45CCCN4CCC5)nc(c23)N1
InChIInChI=1S/C29H32ClF6N7O/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/h11-12,18-19,25,40H,2-10,13,37H2,1H3,(H,39,41,42)
InChIKeyNSTNAEIPRIXTQJ-UHFFFAOYSA-N
XLogP6.41
TPSA101.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.06
LogP ≤ 56.41
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 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 310
CID 156124727
US11453683, Example 312
CID 156124731
US11453683, Example 349
CID 156124738
US11453683, Example 352
CID 156124741
US11453683, Example 425
CID 156124757
US11453683, Example 414
CID 156124767
US11453683, Example 29
CID 156124792

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?
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 (CID 176661164) 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.
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?
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 is 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?
The InChIKey is NSTNAEIPRIXTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClF6N7O/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/h11-12,18-19,25,40H,2-10,13,37H2,1H3,(H,39,41,42).
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?
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 has a molecular weight of 644.06 g/mol, XLogP of 6.41, 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 is sourced from PubChem (CID 176661164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).