5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,7S)-2-oxa-6-azabicyclo[5.1.0]octan-6-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

C33H30F3N5O3 — CID 171778769

About 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,7S)-2-oxa-6-azabicyclo[5.1.0]octan-6-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,7S)-2-oxa-6-azabicyclo[5.1.0]octan-6-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 171778769) has the molecular formula C33H30F3N5O3 and a molecular weight of 601.63 g/mol. Its IUPAC name is 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,7S)-2-oxa-6-azabicyclo[5.1.0]octan-6-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,7S)-2-oxa-6-azabicyclo[5.1.0]octan-6-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• PubChem CID: 171778769
• Molecular Formula: C33H30F3N5O3
• Molecular Weight: 601.63 g/mol
• Exact Mass: 601.23
• IUPAC Name: 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,7S)-2-oxa-6-azabicyclo[5.1.0]octan-6-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCO[C@@H]6C[C@@H]65)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C33H30F3N5O3/c1-2-21-24(35)6-5-18-11-20(42)12-22(27(18)21)29-28(36)30-23(15-37-29)31(41-9-4-10-43-26-13-25(26)41)39-32(38-30)44-17-33-7-3-8-40(33)16-19(34)14-33/h1,5-6,11-12,15,19,25-26,42H,3-4,7-10,13-14,16-17H2/t19-,25+,26-,33+/m1/s1
• InChIKey: UBLIFOZKFQRYSW-SUCXEEIOSA-N
• XLogP: 5.13
• TPSA: 83.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.63
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,7S)-2-oxa-6-azabicyclo[5.1.0]octan-6-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The IUPAC name of 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,7S)-2-oxa-6-azabicyclo[5.1.0]octan-6-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (CID 171778769) is 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,7S)-2-oxa-6-azabicyclo[5.1.0]octan-6-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

What is the SMILES notation for 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,7S)-2-oxa-6-azabicyclo[5.1.0]octan-6-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The canonical SMILES for 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,7S)-2-oxa-6-azabicyclo[5.1.0]octan-6-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCO[C@@H]6C[C@@H]65)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,7S)-2-oxa-6-azabicyclo[5.1.0]octan-6-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The InChIKey is UBLIFOZKFQRYSW-SUCXEEIOSA-N. The full InChI is InChI=1S/C33H30F3N5O3/c1-2-21-24(35)6-5-18-11-20(42)12-22(27(18)21)29-28(36)30-23(15-37-29)31(41-9-4-10-43-26-13-25(26)41)39-32(38-30)44-17-33-7-3-8-40(33)16-19(34)14-33/h1,5-6,11-12,15,19,25-26,42H,3-4,7-10,13-14,16-17H2/t19-,25+,26-,33+/m1/s1.

What are the key properties of 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,7S)-2-oxa-6-azabicyclo[5.1.0]octan-6-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,7S)-2-oxa-6-azabicyclo[5.1.0]octan-6-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol has a molecular weight of 601.63 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,7S)-2-oxa-6-azabicyclo[5.1.0]octan-6-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 171778769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).