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)-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

C33H30F3N5O3 — CID 171778770

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)-5-oxa-2-azabicyclo[5.1.0]octan-2-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)-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 171778770) 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)-5-oxa-2-azabicyclo[5.1.0]octan-2-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)-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• PubChem CID: 171778770
• 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)-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCOC[C@H]6C[C@H]65)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C33H30F3N5O3/c1-2-22-25(35)5-4-18-10-21(42)12-23(27(18)22)29-28(36)30-24(14-37-29)31(41-8-9-43-16-19-11-26(19)41)39-32(38-30)44-17-33-6-3-7-40(33)15-20(34)13-33/h1,4-5,10,12,14,19-20,26,42H,3,6-9,11,13,15-17H2/t19-,20-,26-,33+/m1/s1
• InChIKey: YTIMZJXAPBIWLG-QDVPLRRFSA-N
• XLogP: 4.99
• TPSA: 83.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.63
LogP ≤ 5	4.99
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)-5-oxa-2-azabicyclo[5.1.0]octan-2-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)-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (CID 171778770) 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)-5-oxa-2-azabicyclo[5.1.0]octan-2-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)-5-oxa-2-azabicyclo[5.1.0]octan-2-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)-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCOC[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)-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The InChIKey is YTIMZJXAPBIWLG-QDVPLRRFSA-N. The full InChI is InChI=1S/C33H30F3N5O3/c1-2-22-25(35)5-4-18-10-21(42)12-23(27(18)22)29-28(36)30-24(14-37-29)31(41-8-9-43-16-19-11-26(19)41)39-32(38-30)44-17-33-6-3-7-40(33)15-20(34)13-33/h1,4-5,10,12,14,19-20,26,42H,3,6-9,11,13,15-17H2/t19-,20-,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)-5-oxa-2-azabicyclo[5.1.0]octan-2-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)-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol has a molecular weight of 601.63 g/mol, XLogP of 4.99, 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)-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 171778770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).