benzyl 2-(cyanomethyl)-4-[3-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydro-1,7-naphthyridin-4-yl]piperazine-1-carboxylate

C28H35FN6O3 — CID 175469167

About benzyl 2-(cyanomethyl)-4-[3-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydro-1,7-naphthyridin-4-yl]piperazine-1-carboxylate

benzyl 2-(cyanomethyl)-4-[3-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydro-1,7-naphthyridin-4-yl]piperazine-1-carboxylate (PubChem CID 175469167) has the molecular formula C28H35FN6O3 and a molecular weight of 522.63 g/mol. Its IUPAC name is benzyl 2-(cyanomethyl)-4-[3-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydro-1,7-naphthyridin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 2-(cyanomethyl)-4-[3-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydro-1,7-naphthyridin-4-yl]piperazine-1-carboxylate
• PubChem CID: 175469167
• Molecular Formula: C28H35FN6O3
• Molecular Weight: 522.63 g/mol
• Exact Mass: 522.28
• IUPAC Name: benzyl 2-(cyanomethyl)-4-[3-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydro-1,7-naphthyridin-4-yl]piperazine-1-carboxylate
• SMILES: CN1CCCC1COc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)C(CC#N)C3)c1F)CCNC2
• InChI: InChI=1S/C28H35FN6O3/c1-33-13-5-8-22(33)19-37-27-25(29)26(23-10-12-31-16-24(23)32-27)34-14-15-35(21(17-34)9-11-30)28(36)38-18-20-6-3-2-4-7-20/h2-4,6-7,21-22,31H,5,8-10,12-19H2,1H3
• InChIKey: YOKDFFLKXUDBFT-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 93.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.63
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(cyanomethyl)-4-[3-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydro-1,7-naphthyridin-4-yl]piperazine-1-carboxylate?

The IUPAC name of benzyl 2-(cyanomethyl)-4-[3-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydro-1,7-naphthyridin-4-yl]piperazine-1-carboxylate (CID 175469167) is benzyl 2-(cyanomethyl)-4-[3-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydro-1,7-naphthyridin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for benzyl 2-(cyanomethyl)-4-[3-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydro-1,7-naphthyridin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for benzyl 2-(cyanomethyl)-4-[3-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydro-1,7-naphthyridin-4-yl]piperazine-1-carboxylate is CN1CCCC1COc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)C(CC#N)C3)c1F)CCNC2.

What is the InChIKey of benzyl 2-(cyanomethyl)-4-[3-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydro-1,7-naphthyridin-4-yl]piperazine-1-carboxylate?

The InChIKey is YOKDFFLKXUDBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN6O3/c1-33-13-5-8-22(33)19-37-27-25(29)26(23-10-12-31-16-24(23)32-27)34-14-15-35(21(17-34)9-11-30)28(36)38-18-20-6-3-2-4-7-20/h2-4,6-7,21-22,31H,5,8-10,12-19H2,1H3.

What are the key properties of benzyl 2-(cyanomethyl)-4-[3-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydro-1,7-naphthyridin-4-yl]piperazine-1-carboxylate?

benzyl 2-(cyanomethyl)-4-[3-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydro-1,7-naphthyridin-4-yl]piperazine-1-carboxylate has a molecular weight of 522.63 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-(cyanomethyl)-4-[3-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydro-1,7-naphthyridin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 175469167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).