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

C31H31F6N9O2 — CID 175626005

About 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

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 (PubChem CID 175626005) has the molecular formula C31H31F6N9O2 and a molecular weight of 675.64 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 175626005
• Molecular Formula: C31H31F6N9O2
• Molecular Weight: 675.64 g/mol
• Exact Mass: 675.25
• IUPAC Name: 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
• SMILES: Cc1c(F)c(N)cc(-c2nc3c4c(nc(OCC56CCCN5C[C@H](F)C6)nc4c2F)N([C@H](C)c2nccnc2N)CCO3)c1C(F)(F)F
• InChI: InChI=1S/C31H31F6N9O2/c1-14-20(31(35,36)37)17(10-18(38)21(14)33)24-22(34)25-19-27(44-29(43-25)48-13-30-4-3-7-45(30)12-16(32)11-30)46(8-9-47-28(19)42-24)15(2)23-26(39)41-6-5-40-23/h5-6,10,15-16H,3-4,7-9,11-13,38H2,1-2H3,(H2,39,41)/t15-,16-,30?/m1/s1
• InChIKey: GBVFVCHZVASFPB-OKRMFNPBSA-N
• XLogP: 5.17
• TPSA: 141.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	675.64
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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]-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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1c(F)c(N)cc(-c2nc3c4c(nc(OCC56CCCN5C[C@H](F)C6)nc4c2F)N([C@H](C)c2nccnc2N)CCO3)c1C(F)(F)F.

What is the InChIKey of 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?

The InChIKey is GBVFVCHZVASFPB-OKRMFNPBSA-N. The full InChI is InChI=1S/C31H31F6N9O2/c1-14-20(31(35,36)37)17(10-18(38)21(14)33)24-22(34)25-19-27(44-29(43-25)48-13-30-4-3-7-45(30)12-16(32)11-30)46(8-9-47-28(19)42-24)15(2)23-26(39)41-6-5-40-23/h5-6,10,15-16H,3-4,7-9,11-13,38H2,1-2H3,(H2,39,41)/t15-,16-,30?/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 675.64 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 11 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]-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 is sourced from PubChem (CID 175626005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).