1-[3-[8-chloro-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2,5-dimethoxypyrido[4,3-d]pyrimidin-4-yl]-3,9-diazabicyclo[3.3.1]nonan-7-yl]-2,2,2-trifluoroethanone

C30H24ClF4N5O4 — CID 170583552

About 1-[3-[8-chloro-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2,5-dimethoxypyrido[4,3-d]pyrimidin-4-yl]-3,9-diazabicyclo[3.3.1]nonan-7-yl]-2,2,2-trifluoroethanone

1-[3-[8-chloro-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2,5-dimethoxypyrido[4,3-d]pyrimidin-4-yl]-3,9-diazabicyclo[3.3.1]nonan-7-yl]-2,2,2-trifluoroethanone (PubChem CID 170583552) has the molecular formula C30H24ClF4N5O4 and a molecular weight of 630.00 g/mol. Its IUPAC name is 1-[3-[8-chloro-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2,5-dimethoxypyrido[4,3-d]pyrimidin-4-yl]-3,9-diazabicyclo[3.3.1]nonan-7-yl]-2,2,2-trifluoroethanone.

Molecular Properties

• Compound Name: 1-[3-[8-chloro-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2,5-dimethoxypyrido[4,3-d]pyrimidin-4-yl]-3,9-diazabicyclo[3.3.1]nonan-7-yl]-2,2,2-trifluoroethanone
• PubChem CID: 170583552
• Molecular Formula: C30H24ClF4N5O4
• Molecular Weight: 630.00 g/mol
• Exact Mass: 629.15
• IUPAC Name: 1-[3-[8-chloro-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2,5-dimethoxypyrido[4,3-d]pyrimidin-4-yl]-3,9-diazabicyclo[3.3.1]nonan-7-yl]-2,2,2-trifluoroethanone
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3nc(OC)c4c(N5CC6CC(C(=O)C(F)(F)F)CC(C5)N6)nc(OC)nc4c3Cl)c12
• InChI: InChI=1S/C30H24ClF4N5O4/c1-4-18-20(32)6-5-13-9-17(41)10-19(21(13)18)24-23(31)25-22(28(37-24)43-2)27(39-29(38-25)44-3)40-11-15-7-14(8-16(12-40)36-15)26(42)30(33,34)35/h1,5-6,9-10,14-16,36,41H,7-8,11-12H2,2-3H3
• InChIKey: DWFUZZHSYJOWOU-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 109.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.00
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[8-chloro-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2,5-dimethoxypyrido[4,3-d]pyrimidin-4-yl]-3,9-diazabicyclo[3.3.1]nonan-7-yl]-2,2,2-trifluoroethanone?

The IUPAC name of 1-[3-[8-chloro-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2,5-dimethoxypyrido[4,3-d]pyrimidin-4-yl]-3,9-diazabicyclo[3.3.1]nonan-7-yl]-2,2,2-trifluoroethanone (CID 170583552) is 1-[3-[8-chloro-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2,5-dimethoxypyrido[4,3-d]pyrimidin-4-yl]-3,9-diazabicyclo[3.3.1]nonan-7-yl]-2,2,2-trifluoroethanone.

What is the SMILES notation for 1-[3-[8-chloro-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2,5-dimethoxypyrido[4,3-d]pyrimidin-4-yl]-3,9-diazabicyclo[3.3.1]nonan-7-yl]-2,2,2-trifluoroethanone?

The canonical SMILES for 1-[3-[8-chloro-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2,5-dimethoxypyrido[4,3-d]pyrimidin-4-yl]-3,9-diazabicyclo[3.3.1]nonan-7-yl]-2,2,2-trifluoroethanone is C#Cc1c(F)ccc2cc(O)cc(-c3nc(OC)c4c(N5CC6CC(C(=O)C(F)(F)F)CC(C5)N6)nc(OC)nc4c3Cl)c12.

What is the InChIKey of 1-[3-[8-chloro-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2,5-dimethoxypyrido[4,3-d]pyrimidin-4-yl]-3,9-diazabicyclo[3.3.1]nonan-7-yl]-2,2,2-trifluoroethanone?

The InChIKey is DWFUZZHSYJOWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClF4N5O4/c1-4-18-20(32)6-5-13-9-17(41)10-19(21(13)18)24-23(31)25-22(28(37-24)43-2)27(39-29(38-25)44-3)40-11-15-7-14(8-16(12-40)36-15)26(42)30(33,34)35/h1,5-6,9-10,14-16,36,41H,7-8,11-12H2,2-3H3.

What are the key properties of 1-[3-[8-chloro-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2,5-dimethoxypyrido[4,3-d]pyrimidin-4-yl]-3,9-diazabicyclo[3.3.1]nonan-7-yl]-2,2,2-trifluoroethanone?

1-[3-[8-chloro-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2,5-dimethoxypyrido[4,3-d]pyrimidin-4-yl]-3,9-diazabicyclo[3.3.1]nonan-7-yl]-2,2,2-trifluoroethanone has a molecular weight of 630.00 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[8-chloro-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2,5-dimethoxypyrido[4,3-d]pyrimidin-4-yl]-3,9-diazabicyclo[3.3.1]nonan-7-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 170583552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).