3-[(1R)-1-[7-[5-amino-3-methyl-2-(trifluoromethyl)phenyl]-6-fluoro-3-[[(2R,8S)-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]pyridin-2-amine

C32H33F5N8O2 — CID 171756926

About 3-[(1R)-1-[7-[5-amino-3-methyl-2-(trifluoromethyl)phenyl]-6-fluoro-3-[[(2R,8S)-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]pyridin-2-amine

3-[(1R)-1-[7-[5-amino-3-methyl-2-(trifluoromethyl)phenyl]-6-fluoro-3-[[(2R,8S)-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]pyridin-2-amine (PubChem CID 171756926) has the molecular formula C32H33F5N8O2 and a molecular weight of 656.66 g/mol. Its IUPAC name is 3-[(1R)-1-[7-[5-amino-3-methyl-2-(trifluoromethyl)phenyl]-6-fluoro-3-[[(2R,8S)-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]pyridin-2-amine.

Molecular Properties

• Compound Name: 3-[(1R)-1-[7-[5-amino-3-methyl-2-(trifluoromethyl)phenyl]-6-fluoro-3-[[(2R,8S)-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]pyridin-2-amine
• PubChem CID: 171756926
• Molecular Formula: C32H33F5N8O2
• Molecular Weight: 656.66 g/mol
• Exact Mass: 656.26
• IUPAC Name: 3-[(1R)-1-[7-[5-amino-3-methyl-2-(trifluoromethyl)phenyl]-6-fluoro-3-[[(2R,8S)-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]pyridin-2-amine
• SMILES: Cc1cc(N)cc(-c2nc3c4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c2F)N([C@H](C)c2cccnc2N)CCO3)c1C(F)(F)F
• InChI: InChI=1S/C32H33F5N8O2/c1-16-11-19(38)12-21(23(16)32(35,36)37)25-24(34)26-22-28(43-30(42-26)47-15-31-6-4-8-44(31)14-18(33)13-31)45(9-10-46-29(22)41-25)17(2)20-5-3-7-40-27(20)39/h3,5,7,11-12,17-18H,4,6,8-10,13-15,38H2,1-2H3,(H2,39,40)/t17-,18-,31+/m1/s1
• InChIKey: YCRBPBDFWLCQHD-OJXHOQKUSA-N
• XLogP: 5.63
• TPSA: 128.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.66
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[7-[5-amino-3-methyl-2-(trifluoromethyl)phenyl]-6-fluoro-3-[[(2R,8S)-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]pyridin-2-amine?

The IUPAC name of 3-[(1R)-1-[7-[5-amino-3-methyl-2-(trifluoromethyl)phenyl]-6-fluoro-3-[[(2R,8S)-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]pyridin-2-amine (CID 171756926) is 3-[(1R)-1-[7-[5-amino-3-methyl-2-(trifluoromethyl)phenyl]-6-fluoro-3-[[(2R,8S)-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]pyridin-2-amine.

What is the SMILES notation for 3-[(1R)-1-[7-[5-amino-3-methyl-2-(trifluoromethyl)phenyl]-6-fluoro-3-[[(2R,8S)-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]pyridin-2-amine?

The canonical SMILES for 3-[(1R)-1-[7-[5-amino-3-methyl-2-(trifluoromethyl)phenyl]-6-fluoro-3-[[(2R,8S)-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]pyridin-2-amine is Cc1cc(N)cc(-c2nc3c4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c2F)N([C@H](C)c2cccnc2N)CCO3)c1C(F)(F)F.

What is the InChIKey of 3-[(1R)-1-[7-[5-amino-3-methyl-2-(trifluoromethyl)phenyl]-6-fluoro-3-[[(2R,8S)-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]pyridin-2-amine?

The InChIKey is YCRBPBDFWLCQHD-OJXHOQKUSA-N. The full InChI is InChI=1S/C32H33F5N8O2/c1-16-11-19(38)12-21(23(16)32(35,36)37)25-24(34)26-22-28(43-30(42-26)47-15-31-6-4-8-44(31)14-18(33)13-31)45(9-10-46-29(22)41-25)17(2)20-5-3-7-40-27(20)39/h3,5,7,11-12,17-18H,4,6,8-10,13-15,38H2,1-2H3,(H2,39,40)/t17-,18-,31+/m1/s1.

What are the key properties of 3-[(1R)-1-[7-[5-amino-3-methyl-2-(trifluoromethyl)phenyl]-6-fluoro-3-[[(2R,8S)-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]pyridin-2-amine?

3-[(1R)-1-[7-[5-amino-3-methyl-2-(trifluoromethyl)phenyl]-6-fluoro-3-[[(2R,8S)-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]pyridin-2-amine has a molecular weight of 656.66 g/mol, XLogP of 5.63, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R)-1-[7-[5-amino-3-methyl-2-(trifluoromethyl)phenyl]-6-fluoro-3-[[(2R,8S)-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]pyridin-2-amine is sourced from PubChem (CID 171756926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).