[4-[13-[1-(2-amino-3-pyridinyl)ethyl]-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-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] formate

C37H32F3N7O4 — CID 171525493

About [4-[13-[1-(2-amino-3-pyridinyl)ethyl]-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-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] formate

[4-[13-[1-(2-amino-3-pyridinyl)ethyl]-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-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] formate (PubChem CID 171525493) has the molecular formula C37H32F3N7O4 and a molecular weight of 695.70 g/mol. Its IUPAC name is [4-[13-[1-(2-amino-3-pyridinyl)ethyl]-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-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] formate.

Molecular Properties

• Compound Name: [4-[13-[1-(2-amino-3-pyridinyl)ethyl]-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-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] formate
• PubChem CID: 171525493
• Molecular Formula: C37H32F3N7O4
• Molecular Weight: 695.70 g/mol
• Exact Mass: 695.25
• IUPAC Name: [4-[13-[1-(2-amino-3-pyridinyl)ethyl]-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-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] formate
• SMILES: C#Cc1c(F)ccc2cc(OC=O)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N(C(C)c3cccnc3N)CCO4)c12
• InChI: InChI=1S/C37H32F3N7O4/c1-3-24-27(39)8-7-21-14-23(51-19-48)15-26(28(21)24)31-30(40)32-29-34(45-36(44-32)50-18-37-9-5-11-46(37)17-22(38)16-37)47(12-13-49-35(29)43-31)20(2)25-6-4-10-42-33(25)41/h1,4,6-8,10,14-15,19-20,22H,5,9,11-13,16-18H2,2H3,(H2,41,42)/t20?,22-,37+/m1/s1
• InChIKey: BFRRSNMGBMMQSW-YQVLNQBASA-N
• XLogP: 5.53
• TPSA: 128.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	695.70
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[13-[1-(2-amino-3-pyridinyl)ethyl]-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-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] formate?

The IUPAC name of [4-[13-[1-(2-amino-3-pyridinyl)ethyl]-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-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] formate (CID 171525493) is [4-[13-[1-(2-amino-3-pyridinyl)ethyl]-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-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] formate.

What is the SMILES notation for [4-[13-[1-(2-amino-3-pyridinyl)ethyl]-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-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] formate?

The canonical SMILES for [4-[13-[1-(2-amino-3-pyridinyl)ethyl]-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-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] formate is C#Cc1c(F)ccc2cc(OC=O)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N(C(C)c3cccnc3N)CCO4)c12.

What is the InChIKey of [4-[13-[1-(2-amino-3-pyridinyl)ethyl]-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-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] formate?

The InChIKey is BFRRSNMGBMMQSW-YQVLNQBASA-N. The full InChI is InChI=1S/C37H32F3N7O4/c1-3-24-27(39)8-7-21-14-23(51-19-48)15-26(28(21)24)31-30(40)32-29-34(45-36(44-32)50-18-37-9-5-11-46(37)17-22(38)16-37)47(12-13-49-35(29)43-31)20(2)25-6-4-10-42-33(25)41/h1,4,6-8,10,14-15,19-20,22H,5,9,11-13,16-18H2,2H3,(H2,41,42)/t20?,22-,37+/m1/s1.

What are the key properties of [4-[13-[1-(2-amino-3-pyridinyl)ethyl]-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-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] formate?

[4-[13-[1-(2-amino-3-pyridinyl)ethyl]-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-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] formate has a molecular weight of 695.70 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[13-[1-(2-amino-3-pyridinyl)ethyl]-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-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] formate is sourced from PubChem (CID 171525493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).