(Z)-2-fluoro-1-[(2R)-4-[8-fluoro-7-(7-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-3-pyridin-2-ylprop-2-en-1-one

C37H33F3N8O2 — CID 170939679

About (Z)-2-fluoro-1-[(2R)-4-[8-fluoro-7-(7-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-3-pyridin-2-ylprop-2-en-1-one

(Z)-2-fluoro-1-[(2R)-4-[8-fluoro-7-(7-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-3-pyridin-2-ylprop-2-en-1-one (PubChem CID 170939679) has the molecular formula C37H33F3N8O2 and a molecular weight of 678.72 g/mol. Its IUPAC name is (Z)-2-fluoro-1-[(2R)-4-[8-fluoro-7-(7-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-3-pyridin-2-ylprop-2-en-1-one.

Molecular Properties

• Compound Name: (Z)-2-fluoro-1-[(2R)-4-[8-fluoro-7-(7-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-3-pyridin-2-ylprop-2-en-1-one
• PubChem CID: 170939679
• Molecular Formula: C37H33F3N8O2
• Molecular Weight: 678.72 g/mol
• Exact Mass: 678.27
• IUPAC Name: (Z)-2-fluoro-1-[(2R)-4-[8-fluoro-7-(7-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-3-pyridin-2-ylprop-2-en-1-one
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c(F)c(-c4cccc5ccc(F)cc45)ncc23)CCN1C(=O)/C(F)=C/c1ccccn1
• InChI: InChI=1S/C37H33F3N8O2/c1-41-19-27-21-47(15-16-48(27)36(49)31(39)18-25-8-3-4-13-42-25)35-30-20-43-33(28-10-5-7-23-11-12-24(38)17-29(23)28)32(40)34(30)44-37(45-35)50-22-26-9-6-14-46(26)2/h3-5,7-8,10-13,17-18,20,26-27H,6,9,14-16,19,21-22H2,2H3/b31-18-/t26-,27-/m0/s1
• InChIKey: VMCQXNQUEBANJT-NJYUGMQHSA-N
• XLogP: 5.94
• TPSA: 91.94 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.72
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 (Z)-2-fluoro-1-[(2R)-4-[8-fluoro-7-(7-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-3-pyridin-2-ylprop-2-en-1-one?

The IUPAC name of (Z)-2-fluoro-1-[(2R)-4-[8-fluoro-7-(7-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-3-pyridin-2-ylprop-2-en-1-one (CID 170939679) is (Z)-2-fluoro-1-[(2R)-4-[8-fluoro-7-(7-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-3-pyridin-2-ylprop-2-en-1-one.

What is the SMILES notation for (Z)-2-fluoro-1-[(2R)-4-[8-fluoro-7-(7-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-3-pyridin-2-ylprop-2-en-1-one?

The canonical SMILES for (Z)-2-fluoro-1-[(2R)-4-[8-fluoro-7-(7-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-3-pyridin-2-ylprop-2-en-1-one is [C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c(F)c(-c4cccc5ccc(F)cc45)ncc23)CCN1C(=O)/C(F)=C/c1ccccn1.

What is the InChIKey of (Z)-2-fluoro-1-[(2R)-4-[8-fluoro-7-(7-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-3-pyridin-2-ylprop-2-en-1-one?

The InChIKey is VMCQXNQUEBANJT-NJYUGMQHSA-N. The full InChI is InChI=1S/C37H33F3N8O2/c1-41-19-27-21-47(15-16-48(27)36(49)31(39)18-25-8-3-4-13-42-25)35-30-20-43-33(28-10-5-7-23-11-12-24(38)17-29(23)28)32(40)34(30)44-37(45-35)50-22-26-9-6-14-46(26)2/h3-5,7-8,10-13,17-18,20,26-27H,6,9,14-16,19,21-22H2,2H3/b31-18-/t26-,27-/m0/s1.

What are the key properties of (Z)-2-fluoro-1-[(2R)-4-[8-fluoro-7-(7-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-3-pyridin-2-ylprop-2-en-1-one?

(Z)-2-fluoro-1-[(2R)-4-[8-fluoro-7-(7-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-3-pyridin-2-ylprop-2-en-1-one has a molecular weight of 678.72 g/mol, XLogP of 5.94, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-fluoro-1-[(2R)-4-[8-fluoro-7-(7-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-3-pyridin-2-ylprop-2-en-1-one is sourced from PubChem (CID 170939679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).