ethyl 7-[benzyl(methyl)amino]-5-[1-[(4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C33H36FN7O4 — CID 153486303

About ethyl 7-[benzyl(methyl)amino]-5-[1-[(4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 7-[benzyl(methyl)amino]-5-[1-[(4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 153486303) has the molecular formula C33H36FN7O4 and a molecular weight of 613.69 g/mol. Its IUPAC name is ethyl 7-[benzyl(methyl)amino]-5-[1-[(4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-[benzyl(methyl)amino]-5-[1-[(4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
• PubChem CID: 153486303
• Molecular Formula: C33H36FN7O4
• Molecular Weight: 613.69 g/mol
• Exact Mass: 613.28
• IUPAC Name: ethyl 7-[benzyl(methyl)amino]-5-[1-[(4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
• SMILES: CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cn(C4CN(C(=O)OC(C)(C)C)C[C@@H]4F)c4ncccc34)nc12
• InChI: InChI=1S/C33H36FN7O4/c1-6-44-31(42)23-16-36-41-28(38(5)17-21-11-8-7-9-12-21)15-26(37-30(23)41)24-18-40(29-22(24)13-10-14-35-29)27-20-39(19-25(27)34)32(43)45-33(2,3)4/h7-16,18,25,27H,6,17,19-20H2,1-5H3/t25-,27?/m0/s1
• InChIKey: UKBFUWUBZDTTLE-PVCWFJFTSA-N
• XLogP: 5.69
• TPSA: 107.09 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.69
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[benzyl(methyl)amino]-5-[1-[(4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The IUPAC name of ethyl 7-[benzyl(methyl)amino]-5-[1-[(4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 153486303) is ethyl 7-[benzyl(methyl)amino]-5-[1-[(4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

What is the SMILES notation for ethyl 7-[benzyl(methyl)amino]-5-[1-[(4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The canonical SMILES for ethyl 7-[benzyl(methyl)amino]-5-[1-[(4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cn(C4CN(C(=O)OC(C)(C)C)C[C@@H]4F)c4ncccc34)nc12.

What is the InChIKey of ethyl 7-[benzyl(methyl)amino]-5-[1-[(4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The InChIKey is UKBFUWUBZDTTLE-PVCWFJFTSA-N. The full InChI is InChI=1S/C33H36FN7O4/c1-6-44-31(42)23-16-36-41-28(38(5)17-21-11-8-7-9-12-21)15-26(37-30(23)41)24-18-40(29-22(24)13-10-14-35-29)27-20-39(19-25(27)34)32(43)45-33(2,3)4/h7-16,18,25,27H,6,17,19-20H2,1-5H3/t25-,27?/m0/s1.

What are the key properties of ethyl 7-[benzyl(methyl)amino]-5-[1-[(4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

ethyl 7-[benzyl(methyl)amino]-5-[1-[(4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 613.69 g/mol, XLogP of 5.69, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-[benzyl(methyl)amino]-5-[1-[(4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 153486303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).