benzyl 2-(cyanomethyl)-4-[2-[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl 2-(cyanomethyl)-4-[2-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

C77H84F2N14O8 — CID 158009738

About benzyl 2-(cyanomethyl)-4-[2-[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl 2-(cyanomethyl)-4-[2-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

benzyl 2-(cyanomethyl)-4-[2-[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl 2-(cyanomethyl)-4-[2-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 158009738) has the molecular formula C77H84F2N14O8 and a molecular weight of 1371.60 g/mol. Its IUPAC name is benzyl 2-(cyanomethyl)-4-[2-[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl 2-(cyanomethyl)-4-[2-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 2-(cyanomethyl)-4-[2-[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl 2-(cyanomethyl)-4-[2-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
• PubChem CID: 158009738
• Molecular Formula: C77H84F2N14O8
• Molecular Weight: 1371.60 g/mol
• Exact Mass: 1370.66
• IUPAC Name: benzyl 2-(cyanomethyl)-4-[2-[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl 2-(cyanomethyl)-4-[2-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1COc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)C(CC#N)C3)n1)CCN(c1cccc3ccccc13)C2.N#CCC1CN(c2nc(OC[C@@H]3C[C@@H](F)CN3)nc3c2CCN(c2cccc4ccccc24)C3)CCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C41H46FN7O5.C36H38FN7O3/c1-41(2,3)54-40(51)49-23-30(42)22-32(49)27-52-38-44-35-25-46(36-15-9-13-29-12-7-8-14-33(29)36)19-17-34(35)37(45-38)47-20-21-48(31(24-47)16-18-43)39(50)53-26-28-10-5-4-6-11-28;37-27-19-28(39-20-27)24-46-35-40-32-22-42(33-12-6-10-26-9-4-5-11-30(26)33)16-14-31(32)34(41-35)43-17-18-44(29(21-43)13-15-38)36(45)47-23-25-7-2-1-3-8-25/h4-15,30-32H,16-17,19-27H2,1-3H3;1-12,27-29,39H,13-14,16-24H2/t30-,31?,32+;27-,28+,29?/m11/s1
• InChIKey: FESSOQBUXXLVEU-CGVZJMJCSA-N
• XLogP: 11.67
• TPSA: 231.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1371.60
LogP ≤ 5	11.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(cyanomethyl)-4-[2-[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl 2-(cyanomethyl)-4-[2-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The IUPAC name of benzyl 2-(cyanomethyl)-4-[2-[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl 2-(cyanomethyl)-4-[2-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 158009738) is benzyl 2-(cyanomethyl)-4-[2-[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl 2-(cyanomethyl)-4-[2-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for benzyl 2-(cyanomethyl)-4-[2-[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl 2-(cyanomethyl)-4-[2-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for benzyl 2-(cyanomethyl)-4-[2-[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl 2-(cyanomethyl)-4-[2-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1COc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)C(CC#N)C3)n1)CCN(c1cccc3ccccc13)C2.N#CCC1CN(c2nc(OC[C@@H]3C[C@@H](F)CN3)nc3c2CCN(c2cccc4ccccc24)C3)CCN1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl 2-(cyanomethyl)-4-[2-[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl 2-(cyanomethyl)-4-[2-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The InChIKey is FESSOQBUXXLVEU-CGVZJMJCSA-N. The full InChI is InChI=1S/C41H46FN7O5.C36H38FN7O3/c1-41(2,3)54-40(51)49-23-30(42)22-32(49)27-52-38-44-35-25-46(36-15-9-13-29-12-7-8-14-33(29)36)19-17-34(35)37(45-38)47-20-21-48(31(24-47)16-18-43)39(50)53-26-28-10-5-4-6-11-28;37-27-19-28(39-20-27)24-46-35-40-32-22-42(33-12-6-10-26-9-4-5-11-30(26)33)16-14-31(32)34(41-35)43-17-18-44(29(21-43)13-15-38)36(45)47-23-25-7-2-1-3-8-25/h4-15,30-32H,16-17,19-27H2,1-3H3;1-12,27-29,39H,13-14,16-24H2/t30-,31?,32+;27-,28+,29?/m11/s1.

What are the key properties of benzyl 2-(cyanomethyl)-4-[2-[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl 2-(cyanomethyl)-4-[2-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

benzyl 2-(cyanomethyl)-4-[2-[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl 2-(cyanomethyl)-4-[2-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 1371.60 g/mol, XLogP of 11.67, 16 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-(cyanomethyl)-4-[2-[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl 2-(cyanomethyl)-4-[2-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 158009738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).