benzyl 2-(cyanomethyl)-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[[5-(trifluoromethyl)-1H-indazol-4-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate

C35H36F3N9O3 — CID 175214051

About benzyl 2-(cyanomethyl)-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[[5-(trifluoromethyl)-1H-indazol-4-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate

benzyl 2-(cyanomethyl)-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[[5-(trifluoromethyl)-1H-indazol-4-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 175214051) has the molecular formula C35H36F3N9O3 and a molecular weight of 687.73 g/mol. Its IUPAC name is benzyl 2-(cyanomethyl)-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[[5-(trifluoromethyl)-1H-indazol-4-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 2-(cyanomethyl)-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[[5-(trifluoromethyl)-1H-indazol-4-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate
• PubChem CID: 175214051
• Molecular Formula: C35H36F3N9O3
• Molecular Weight: 687.73 g/mol
• Exact Mass: 687.29
• IUPAC Name: benzyl 2-(cyanomethyl)-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[[5-(trifluoromethyl)-1H-indazol-4-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate
• SMILES: CN1CCCC1COc1nc(N2CCN(C(=O)OCc3ccccc3)C(CC#N)C2)c2[nH]cc(Cc3c(C(F)(F)F)ccc4[nH]ncc34)c2n1
• InChI: InChI=1S/C35H36F3N9O3/c1-45-13-5-8-25(45)21-49-33-42-30-23(16-26-27-18-41-44-29(27)10-9-28(26)35(36,37)38)17-40-31(30)32(43-33)46-14-15-47(24(19-46)11-12-39)34(48)50-20-22-6-3-2-4-7-22/h2-4,6-7,9-10,17-18,24-25,40H,5,8,11,13-16,19-21H2,1H3,(H,41,44)
• InChIKey: STBNBWWQKDZIJN-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 139.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.73
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(cyanomethyl)-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[[5-(trifluoromethyl)-1H-indazol-4-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The IUPAC name of benzyl 2-(cyanomethyl)-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[[5-(trifluoromethyl)-1H-indazol-4-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 175214051) is benzyl 2-(cyanomethyl)-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[[5-(trifluoromethyl)-1H-indazol-4-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for benzyl 2-(cyanomethyl)-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[[5-(trifluoromethyl)-1H-indazol-4-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for benzyl 2-(cyanomethyl)-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[[5-(trifluoromethyl)-1H-indazol-4-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate is CN1CCCC1COc1nc(N2CCN(C(=O)OCc3ccccc3)C(CC#N)C2)c2[nH]cc(Cc3c(C(F)(F)F)ccc4[nH]ncc34)c2n1.

What is the InChIKey of benzyl 2-(cyanomethyl)-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[[5-(trifluoromethyl)-1H-indazol-4-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The InChIKey is STBNBWWQKDZIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F3N9O3/c1-45-13-5-8-25(45)21-49-33-42-30-23(16-26-27-18-41-44-29(27)10-9-28(26)35(36,37)38)17-40-31(30)32(43-33)46-14-15-47(24(19-46)11-12-39)34(48)50-20-22-6-3-2-4-7-22/h2-4,6-7,9-10,17-18,24-25,40H,5,8,11,13-16,19-21H2,1H3,(H,41,44).

What are the key properties of benzyl 2-(cyanomethyl)-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[[5-(trifluoromethyl)-1H-indazol-4-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate?

benzyl 2-(cyanomethyl)-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[[5-(trifluoromethyl)-1H-indazol-4-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 687.73 g/mol, XLogP of 5.66, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-(cyanomethyl)-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[[5-(trifluoromethyl)-1H-indazol-4-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 175214051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).