4-[13-(2,2-difluoroethyl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine

C32H28F5N5O2 — CID 176728323

About 4-[13-(2,2-difluoroethyl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine

4-[13-(2,2-difluoroethyl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine (PubChem CID 176728323) has the molecular formula C32H28F5N5O2 and a molecular weight of 609.60 g/mol. Its IUPAC name is 4-[13-(2,2-difluoroethyl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine.

Molecular Properties

• Compound Name: 4-[13-(2,2-difluoroethyl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine
• PubChem CID: 176728323
• Molecular Formula: C32H28F5N5O2
• Molecular Weight: 609.60 g/mol
• Exact Mass: 609.22
• IUPAC Name: 4-[13-(2,2-difluoroethyl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine
• SMILES: C#Cc1c(F)ccc2cc(N)cc(-c3cc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N(CC(F)F)CCO4)c12
• InChI: InChI=1S/C32H28F5N5O2/c1-2-20-23(34)5-4-17-10-19(38)11-21(26(17)20)22-12-24-27-29(28(22)37)39-31(40-30(27)41(8-9-43-24)15-25(35)36)44-16-32-6-3-7-42(32)14-18(33)13-32/h1,4-5,10-12,18,25H,3,6-9,13-16,38H2/t18-,32+/m1/s1
• InChIKey: WYUIRHPFEUVUGW-CVCYQNGTSA-N
• XLogP: 5.71
• TPSA: 76.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.60
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[13-(2,2-difluoroethyl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine?

The IUPAC name of 4-[13-(2,2-difluoroethyl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine (CID 176728323) is 4-[13-(2,2-difluoroethyl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine.

What is the SMILES notation for 4-[13-(2,2-difluoroethyl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine?

The canonical SMILES for 4-[13-(2,2-difluoroethyl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine is C#Cc1c(F)ccc2cc(N)cc(-c3cc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N(CC(F)F)CCO4)c12.

What is the InChIKey of 4-[13-(2,2-difluoroethyl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine?

The InChIKey is WYUIRHPFEUVUGW-CVCYQNGTSA-N. The full InChI is InChI=1S/C32H28F5N5O2/c1-2-20-23(34)5-4-17-10-19(38)11-21(26(17)20)22-12-24-27-29(28(22)37)39-31(40-30(27)41(8-9-43-24)15-25(35)36)44-16-32-6-3-7-42(32)14-18(33)13-32/h1,4-5,10-12,18,25H,3,6-9,13-16,38H2/t18-,32+/m1/s1.

What are the key properties of 4-[13-(2,2-difluoroethyl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine?

4-[13-(2,2-difluoroethyl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine has a molecular weight of 609.60 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[13-(2,2-difluoroethyl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine is sourced from PubChem (CID 176728323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).