3-[(1R)-1-[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-[[(6R,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-6-fluoro-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

C₃₄H₃₃F₇N₈O₂ — CID 171756759

About 3-[(1R)-1-[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-[[(6R,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-6-fluoro-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-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-[[(6R,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-6-fluoro-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 171756759) has the molecular formula C₃₄H₃₃F₇N₈O₂ and a molecular weight of 718.68 g/mol. Its IUPAC name is 3-[(1R)-1-[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-[[(6R,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-6-fluoro-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-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-[[(6R,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-6-fluoro-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: 171756759
• Molecular Formula: C₃₄H₃₃F₇N₈O₂
• Molecular Weight: 718.68 g/mol
• Exact Mass: 718.26
• IUPAC Name: 3-[(1R)-1-[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-[[(6R,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-6-fluoro-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: Cc1c(F)c(N)cc(-c2nc3c4c(nc(OC[C@@]56CCCN5C[C@]5(CC5(F)F)C6)nc4c2F)N([C@H](C)c2cccnc2N)CCO3)c1C(F)(F)F
• InChI: InChI=1S/C34H33F7N8O2/c1-16-22(34(39,40)41)19(11-20(42)23(16)35)25-24(36)26-21-28(49(9-10-50-29(21)45-25)17(2)18-5-3-7-44-27(18)43)47-30(46-26)51-15-32-6-4-8-48(32)14-31(12-32)13-33(31,37)38/h3,5,7,11,17H,4,6,8-10,12-15,42H2,1-2H3,(H2,43,44)/t17-,31-,32+/m1/s1
• InChIKey: FHGQWNIECBABRZ-IGGICFEZSA-N
• XLogP: 6.46
• TPSA: 128.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.68
LogP ≤ 5	6.46
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-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-[[(6R,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-6-fluoro-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-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-[[(6R,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-6-fluoro-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 171756759) is 3-[(1R)-1-[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-[[(6R,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-6-fluoro-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-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-[[(6R,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-6-fluoro-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-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-[[(6R,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-6-fluoro-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 Cc1c(F)c(N)cc(-c2nc3c4c(nc(OC[C@@]56CCCN5C[C@]5(CC5(F)F)C6)nc4c2F)N([C@H](C)c2cccnc2N)CCO3)c1C(F)(F)F.

What is the InChIKey of 3-[(1R)-1-[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-[[(6R,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-6-fluoro-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 FHGQWNIECBABRZ-IGGICFEZSA-N. The full InChI is InChI=1S/C34H33F7N8O2/c1-16-22(34(39,40)41)19(11-20(42)23(16)35)25-24(36)26-21-28(49(9-10-50-29(21)45-25)17(2)18-5-3-7-44-27(18)43)47-30(46-26)51-15-32-6-4-8-48(32)14-31(12-32)13-33(31,37)38/h3,5,7,11,17H,4,6,8-10,12-15,42H2,1-2H3,(H2,43,44)/t17-,31-,32+/m1/s1.

What are the key properties of 3-[(1R)-1-[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-[[(6R,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-6-fluoro-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-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-[[(6R,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-6-fluoro-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 718.68 g/mol, XLogP of 6.46, 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-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-3-[[(6R,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-6-fluoro-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 171756759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171756759 — identifiers, structure, computed properties (public domain)

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