5-ethynyl-6-fluoro-4-[8-fluoro-4-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

C32H27F4N5O2 — CID 166157344

About 5-ethynyl-6-fluoro-4-[8-fluoro-4-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

5-ethynyl-6-fluoro-4-[8-fluoro-4-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 166157344) has the molecular formula C32H27F4N5O2 and a molecular weight of 589.59 g/mol. Its IUPAC name is 5-ethynyl-6-fluoro-4-[8-fluoro-4-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 5-ethynyl-6-fluoro-4-[8-fluoro-4-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• PubChem CID: 166157344
• Molecular Formula: C32H27F4N5O2
• Molecular Weight: 589.59 g/mol
• Exact Mass: 589.21
• IUPAC Name: 5-ethynyl-6-fluoro-4-[8-fluoro-4-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC=C(F)C5)nc(OCC56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C32H27F4N5O2/c1-2-22-25(35)7-6-18-11-21(42)12-23(26(18)22)28-27(36)29-24(14-37-28)30(40-9-3-5-19(33)15-40)39-31(38-29)43-17-32-8-4-10-41(32)16-20(34)13-32/h1,5-7,11-12,14,20,42H,3-4,8-10,13,15-17H2/t20-,32?/m1/s1
• InChIKey: ATWKHUONBADAEP-FTHRPBJHSA-N
• XLogP: 5.83
• TPSA: 74.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.59
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-4-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The IUPAC name of 5-ethynyl-6-fluoro-4-[8-fluoro-4-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (CID 166157344) is 5-ethynyl-6-fluoro-4-[8-fluoro-4-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

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

The canonical SMILES for 5-ethynyl-6-fluoro-4-[8-fluoro-4-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC=C(F)C5)nc(OCC56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of 5-ethynyl-6-fluoro-4-[8-fluoro-4-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The InChIKey is ATWKHUONBADAEP-FTHRPBJHSA-N. The full InChI is InChI=1S/C32H27F4N5O2/c1-2-22-25(35)7-6-18-11-21(42)12-23(26(18)22)28-27(36)29-24(14-37-28)30(40-9-3-5-19(33)15-40)39-31(38-29)43-17-32-8-4-10-41(32)16-20(34)13-32/h1,5-7,11-12,14,20,42H,3-4,8-10,13,15-17H2/t20-,32?/m1/s1.

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

5-ethynyl-6-fluoro-4-[8-fluoro-4-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol has a molecular weight of 589.59 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethynyl-6-fluoro-4-[8-fluoro-4-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 166157344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).