ethyl 7-[benzyl(methyl)amino]-5-[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C30H32FN7O2 — CID 137450612

About ethyl 7-[benzyl(methyl)amino]-5-[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 7-[benzyl(methyl)amino]-5-[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 137450612) has the molecular formula C30H32FN7O2 and a molecular weight of 541.63 g/mol. Its IUPAC name is ethyl 7-[benzyl(methyl)amino]-5-[1-[(3R)-1-(2-fluoroethyl)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-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
• PubChem CID: 137450612
• Molecular Formula: C30H32FN7O2
• Molecular Weight: 541.63 g/mol
• Exact Mass: 541.26
• IUPAC Name: ethyl 7-[benzyl(methyl)amino]-5-[1-[(3R)-1-(2-fluoroethyl)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([C@@H]4CCN(CCF)C4)c4ncccc34)nc12
• InChI: InChI=1S/C30H32FN7O2/c1-3-40-30(39)24-17-33-38-27(35(2)18-21-8-5-4-6-9-21)16-26(34-29(24)38)25-20-37(28-23(25)10-7-13-32-28)22-11-14-36(19-22)15-12-31/h4-10,13,16-17,20,22H,3,11-12,14-15,18-19H2,1-2H3/t22-/m1/s1
• InChIKey: UHLSHJYKDBTODX-JOCHJYFZSA-N
• XLogP: 4.78
• TPSA: 80.79 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.63
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[benzyl(methyl)amino]-5-[1-[(3R)-1-(2-fluoroethyl)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-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 137450612) is ethyl 7-[benzyl(methyl)amino]-5-[1-[(3R)-1-(2-fluoroethyl)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-[(3R)-1-(2-fluoroethyl)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-[(3R)-1-(2-fluoroethyl)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([C@@H]4CCN(CCF)C4)c4ncccc34)nc12.

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

The InChIKey is UHLSHJYKDBTODX-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H32FN7O2/c1-3-40-30(39)24-17-33-38-27(35(2)18-21-8-5-4-6-9-21)16-26(34-29(24)38)25-20-37(28-23(25)10-7-13-32-28)22-11-14-36(19-22)15-12-31/h4-10,13,16-17,20,22H,3,11-12,14-15,18-19H2,1-2H3/t22-/m1/s1.

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

ethyl 7-[benzyl(methyl)amino]-5-[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 541.63 g/mol, XLogP of 4.78, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-[benzyl(methyl)amino]-5-[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 137450612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).