6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-chloro-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-7-yl]-3-fluoro-1-methyl-5-(trifluoromethyl)pyridin-1-ium-2-amine

C31H32ClF5N9O2+ — CID 171756703

About 6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-chloro-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-7-yl]-3-fluoro-1-methyl-5-(trifluoromethyl)pyridin-1-ium-2-amine

6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-chloro-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-7-yl]-3-fluoro-1-methyl-5-(trifluoromethyl)pyridin-1-ium-2-amine (PubChem CID 171756703) has the molecular formula C31H32ClF5N9O2+ and a molecular weight of 693.10 g/mol. Its IUPAC name is 6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-chloro-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-7-yl]-3-fluoro-1-methyl-5-(trifluoromethyl)pyridin-1-ium-2-amine.

Molecular Properties

• Compound Name: 6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-chloro-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-7-yl]-3-fluoro-1-methyl-5-(trifluoromethyl)pyridin-1-ium-2-amine
• PubChem CID: 171756703
• Molecular Formula: C31H32ClF5N9O2+
• Molecular Weight: 693.10 g/mol
• Exact Mass: 692.23
• IUPAC Name: 6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-chloro-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-7-yl]-3-fluoro-1-methyl-5-(trifluoromethyl)pyridin-1-ium-2-amine
• SMILES: C[C@H](c1cccnc1N)N1CCOc2nc(-c3c(C(F)(F)F)cc(F)c(N)[n+]3C)c(Cl)c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc1c23
• InChI: InChI=1S/C31H31ClF5N9O2/c1-15(17-5-3-7-40-25(17)38)46-9-10-47-28-20-22(21(32)23(41-28)24-18(31(35,36)37)11-19(34)26(39)44(24)2)42-29(43-27(20)46)48-14-30-6-4-8-45(30)13-16(33)12-30/h3,5,7,11,15-16,39H,4,6,8-10,12-14H2,1-2H3,(H2,38,40)/p+1/t15-,16-,30+/m1/s1
• InChIKey: MPALJTUTAGGMPJ-KHFRWJKUSA-O
• XLogP: 4.80
• TPSA: 132.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	693.10
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-chloro-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-7-yl]-3-fluoro-1-methyl-5-(trifluoromethyl)pyridin-1-ium-2-amine?

The IUPAC name of 6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-chloro-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-7-yl]-3-fluoro-1-methyl-5-(trifluoromethyl)pyridin-1-ium-2-amine (CID 171756703) is 6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-chloro-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-7-yl]-3-fluoro-1-methyl-5-(trifluoromethyl)pyridin-1-ium-2-amine.

What is the SMILES notation for 6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-chloro-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-7-yl]-3-fluoro-1-methyl-5-(trifluoromethyl)pyridin-1-ium-2-amine?

The canonical SMILES for 6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-chloro-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-7-yl]-3-fluoro-1-methyl-5-(trifluoromethyl)pyridin-1-ium-2-amine is C[C@H](c1cccnc1N)N1CCOc2nc(-c3c(C(F)(F)F)cc(F)c(N)[n+]3C)c(Cl)c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc1c23.

What is the InChIKey of 6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-chloro-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-7-yl]-3-fluoro-1-methyl-5-(trifluoromethyl)pyridin-1-ium-2-amine?

The InChIKey is MPALJTUTAGGMPJ-KHFRWJKUSA-O. The full InChI is InChI=1S/C31H31ClF5N9O2/c1-15(17-5-3-7-40-25(17)38)46-9-10-47-28-20-22(21(32)23(41-28)24-18(31(35,36)37)11-19(34)26(39)44(24)2)42-29(43-27(20)46)48-14-30-6-4-8-45(30)13-16(33)12-30/h3,5,7,11,15-16,39H,4,6,8-10,12-14H2,1-2H3,(H2,38,40)/p+1/t15-,16-,30+/m1/s1.

What are the key properties of 6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-chloro-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-7-yl]-3-fluoro-1-methyl-5-(trifluoromethyl)pyridin-1-ium-2-amine?

6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-chloro-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-7-yl]-3-fluoro-1-methyl-5-(trifluoromethyl)pyridin-1-ium-2-amine has a molecular weight of 693.10 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-chloro-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-7-yl]-3-fluoro-1-methyl-5-(trifluoromethyl)pyridin-1-ium-2-amine is sourced from PubChem (CID 171756703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).