3-[(1S)-1-[(11S)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-methyl-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

C33H34F6N8O2 — CID 171756700

About 3-[(1S)-1-[(11S)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-methyl-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-[(1S)-1-[(11S)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-methyl-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 171756700) has the molecular formula C33H34F6N8O2 and a molecular weight of 688.68 g/mol. Its IUPAC name is 3-[(1S)-1-[(11S)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-methyl-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-[(1S)-1-[(11S)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-methyl-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: 171756700
• Molecular Formula: C33H34F6N8O2
• Molecular Weight: 688.68 g/mol
• Exact Mass: 688.27
• IUPAC Name: 3-[(1S)-1-[(11S)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-methyl-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@H](F)C6)nc4c2F)N([C@@H](C)c2cccnc2N)C[C@H](C)O3)c1C(F)(F)F
• InChI: InChI=1S/C33H34F6N8O2/c1-15-12-47(17(3)19-6-4-8-42-28(19)41)29-22-27(44-31(45-29)48-14-32-7-5-9-46(32)13-18(34)11-32)25(36)26(43-30(22)49-15)20-10-21(40)24(35)16(2)23(20)33(37,38)39/h4,6,8,10,15,17-18H,5,7,9,11-14,40H2,1-3H3,(H2,41,42)/t15-,17-,18+,32-/m0/s1
• InChIKey: MCJZVSIMVNDWKQ-ANUQUIKFSA-N
• XLogP: 6.16
• TPSA: 128.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.68
LogP ≤ 5	6.16
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-[(1S)-1-[(11S)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-methyl-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-[(1S)-1-[(11S)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-methyl-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 171756700) is 3-[(1S)-1-[(11S)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-methyl-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-[(1S)-1-[(11S)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-methyl-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-[(1S)-1-[(11S)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-methyl-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@H](F)C6)nc4c2F)N([C@@H](C)c2cccnc2N)C[C@H](C)O3)c1C(F)(F)F.

What is the InChIKey of 3-[(1S)-1-[(11S)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-methyl-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 MCJZVSIMVNDWKQ-ANUQUIKFSA-N. The full InChI is InChI=1S/C33H34F6N8O2/c1-15-12-47(17(3)19-6-4-8-42-28(19)41)29-22-27(44-31(45-29)48-14-32-7-5-9-46(32)13-18(34)11-32)25(36)26(43-30(22)49-15)20-10-21(40)24(35)16(2)23(20)33(37,38)39/h4,6,8,10,15,17-18H,5,7,9,11-14,40H2,1-3H3,(H2,41,42)/t15-,17-,18+,32-/m0/s1.

What are the key properties of 3-[(1S)-1-[(11S)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-methyl-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-[(1S)-1-[(11S)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-methyl-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 688.68 g/mol, XLogP of 6.16, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S)-1-[(11S)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-methyl-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 171756700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).