1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(1S,3R,4R)-2-(2-fluoroethyl)-2-azabicyclo[2.2.1]heptan-3-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one

C35H32ClF4N7O2 — CID 155630029

About 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(1S,3R,4R)-2-(2-fluoroethyl)-2-azabicyclo[2.2.1]heptan-3-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one

1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(1S,3R,4R)-2-(2-fluoroethyl)-2-azabicyclo[2.2.1]heptan-3-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one (PubChem CID 155630029) has the molecular formula C35H32ClF4N7O2 and a molecular weight of 694.13 g/mol. Its IUPAC name is 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(1S,3R,4R)-2-(2-fluoroethyl)-2-azabicyclo[2.2.1]heptan-3-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(1S,3R,4R)-2-(2-fluoroethyl)-2-azabicyclo[2.2.1]heptan-3-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one
• PubChem CID: 155630029
• Molecular Formula: C35H32ClF4N7O2
• Molecular Weight: 694.13 g/mol
• Exact Mass: 693.22
• IUPAC Name: 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(1S,3R,4R)-2-(2-fluoroethyl)-2-azabicyclo[2.2.1]heptan-3-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(OC[C@H]3[C@@H]4CC[C@@H](C4)N3CCF)nc3c(F)c(-c4cccc5ccc(F)c(Cl)c45)ncc23)CCN1C(=O)C(=C)F
• InChI: InChI=1S/C35H32ClF4N7O2/c1-19(38)34(48)47-13-12-45(17-23(47)15-41-2)33-25-16-42-31(24-5-3-4-20-7-9-26(39)29(36)28(20)24)30(40)32(25)43-35(44-33)49-18-27-21-6-8-22(14-21)46(27)11-10-37/h3-5,7,9,16,21-23,27H,1,6,8,10-15,17-18H2/t21-,22+,23+,27+/m1/s1
• InChIKey: ZPZFQXUCUHVELC-GGLGADRISA-N
• XLogP: 6.40
• TPSA: 79.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.13
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(1S,3R,4R)-2-(2-fluoroethyl)-2-azabicyclo[2.2.1]heptan-3-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?

The IUPAC name of 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(1S,3R,4R)-2-(2-fluoroethyl)-2-azabicyclo[2.2.1]heptan-3-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one (CID 155630029) is 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(1S,3R,4R)-2-(2-fluoroethyl)-2-azabicyclo[2.2.1]heptan-3-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one.

What is the SMILES notation for 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(1S,3R,4R)-2-(2-fluoroethyl)-2-azabicyclo[2.2.1]heptan-3-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?

The canonical SMILES for 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(1S,3R,4R)-2-(2-fluoroethyl)-2-azabicyclo[2.2.1]heptan-3-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one is [C-]#[N+]C[C@H]1CN(c2nc(OC[C@H]3[C@@H]4CC[C@@H](C4)N3CCF)nc3c(F)c(-c4cccc5ccc(F)c(Cl)c45)ncc23)CCN1C(=O)C(=C)F.

What is the InChIKey of 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(1S,3R,4R)-2-(2-fluoroethyl)-2-azabicyclo[2.2.1]heptan-3-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?

The InChIKey is ZPZFQXUCUHVELC-GGLGADRISA-N. The full InChI is InChI=1S/C35H32ClF4N7O2/c1-19(38)34(48)47-13-12-45(17-23(47)15-41-2)33-25-16-42-31(24-5-3-4-20-7-9-26(39)29(36)28(20)24)30(40)32(25)43-35(44-33)49-18-27-21-6-8-22(14-21)46(27)11-10-37/h3-5,7,9,16,21-23,27H,1,6,8,10-15,17-18H2/t21-,22+,23+,27+/m1/s1.

What are the key properties of 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(1S,3R,4R)-2-(2-fluoroethyl)-2-azabicyclo[2.2.1]heptan-3-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?

1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(1S,3R,4R)-2-(2-fluoroethyl)-2-azabicyclo[2.2.1]heptan-3-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one has a molecular weight of 694.13 g/mol, XLogP of 6.40, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(1S,3R,4R)-2-(2-fluoroethyl)-2-azabicyclo[2.2.1]heptan-3-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 155630029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).