1-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(3R,8R)-3-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]azepane-4-carbonitrile

C35H34F2N6O2 — CID 166157463

About 1-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(3R,8R)-3-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]azepane-4-carbonitrile

1-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(3R,8R)-3-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]azepane-4-carbonitrile (PubChem CID 166157463) has the molecular formula C35H34F2N6O2 and a molecular weight of 608.69 g/mol. Its IUPAC name is 1-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(3R,8R)-3-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]azepane-4-carbonitrile.

Molecular Properties

• Compound Name: 1-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(3R,8R)-3-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]azepane-4-carbonitrile
• PubChem CID: 166157463
• Molecular Formula: C35H34F2N6O2
• Molecular Weight: 608.69 g/mol
• Exact Mass: 608.27
• IUPAC Name: 1-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(3R,8R)-3-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]azepane-4-carbonitrile
• SMILES: C#Cc1c(F)ccc2cccc(-c3ncc4c(N5CCCC(C#N)CC5)nc(OC[C@]56CCCN5[C@@H](CO)CC6)nc4c3F)c12
• InChI: InChI=1S/C35H34F2N6O2/c1-2-25-28(36)10-9-23-7-3-8-26(29(23)25)31-30(37)32-27(19-39-31)33(42-15-4-6-22(18-38)12-17-42)41-34(40-32)45-21-35-13-5-16-43(35)24(20-44)11-14-35/h1,3,7-10,19,22,24,44H,4-6,11-17,20-21H2/t22?,24-,35-/m1/s1
• InChIKey: FBPAORCHQRLCBR-MTNWYZFUSA-N
• XLogP: 5.60
• TPSA: 98.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.69
LogP ≤ 5	5.60
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 1-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(3R,8R)-3-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]azepane-4-carbonitrile?

The IUPAC name of 1-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(3R,8R)-3-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]azepane-4-carbonitrile (CID 166157463) is 1-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(3R,8R)-3-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]azepane-4-carbonitrile.

What is the SMILES notation for 1-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(3R,8R)-3-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]azepane-4-carbonitrile?

The canonical SMILES for 1-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(3R,8R)-3-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]azepane-4-carbonitrile is C#Cc1c(F)ccc2cccc(-c3ncc4c(N5CCCC(C#N)CC5)nc(OC[C@]56CCCN5[C@@H](CO)CC6)nc4c3F)c12.

What is the InChIKey of 1-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(3R,8R)-3-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]azepane-4-carbonitrile?

The InChIKey is FBPAORCHQRLCBR-MTNWYZFUSA-N. The full InChI is InChI=1S/C35H34F2N6O2/c1-2-25-28(36)10-9-23-7-3-8-26(29(23)25)31-30(37)32-27(19-39-31)33(42-15-4-6-22(18-38)12-17-42)41-34(40-32)45-21-35-13-5-16-43(35)24(20-44)11-14-35/h1,3,7-10,19,22,24,44H,4-6,11-17,20-21H2/t22?,24-,35-/m1/s1.

What are the key properties of 1-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(3R,8R)-3-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]azepane-4-carbonitrile?

1-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(3R,8R)-3-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]azepane-4-carbonitrile has a molecular weight of 608.69 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(3R,8R)-3-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]azepane-4-carbonitrile is sourced from PubChem (CID 166157463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).