methyl 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

C29H30FN7O2 — CID 139383780

IUPACmethyl 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
SMILESCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cn([C@@H]4CCN(CCF)C4)c4ncccc34)nc12
InChIInChI=1S/C29H30FN7O2/c1-34(17-20-7-4-3-5-8-20)26-15-25(33-28-23(29(38)39-2)16-32-37(26)28)24-19-36(27-22(24)9-6-12-31-27)21-10-13-35(18-21)14-11-30/h3-9,12,15-16,19,21H,10-11,13-14,17-18H2,1-2H3/t21-/m1/s1
InChIKeyUOWXHMXMZBVHIX-OAQYLSRUSA-N
MW527.60 g/mol
LogP4.39
Rot. Bonds8

About methyl 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

methyl 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 139383780) has the molecular formula C29H30FN7O2 and a molecular weight of 527.60 g/mol. Its IUPAC name is methyl 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 Namemethyl 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 CID139383780
Molecular FormulaC29H30FN7O2
Molecular Weight527.60 g/mol
Exact Mass527.24
IUPAC Namemethyl 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
SMILESCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cn([C@@H]4CCN(CCF)C4)c4ncccc34)nc12
InChIInChI=1S/C29H30FN7O2/c1-34(17-20-7-4-3-5-8-20)26-15-25(33-28-23(29(38)39-2)16-32-37(26)28)24-19-36(27-22(24)9-6-12-31-27)21-10-13-35(18-21)14-11-30/h3-9,12,15-16,19,21H,10-11,13-14,17-18H2,1-2H3/t21-/m1/s1
InChIKeyUOWXHMXMZBVHIX-OAQYLSRUSA-N
XLogP4.39
TPSA80.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.60
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 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 methyl 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 139383780) is methyl 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 methyl 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 methyl 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 COC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cn([C@@H]4CCN(CCF)C4)c4ncccc34)nc12.
What is the InChIKey of methyl 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 UOWXHMXMZBVHIX-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H30FN7O2/c1-34(17-20-7-4-3-5-8-20)26-15-25(33-28-23(29(38)39-2)16-32-37(26)28)24-19-36(27-22(24)9-6-12-31-27)21-10-13-35(18-21)14-11-30/h3-9,12,15-16,19,21H,10-11,13-14,17-18H2,1-2H3/t21-/m1/s1.
What are the key properties of methyl 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?
methyl 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 527.60 g/mol, XLogP of 4.39, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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 139383780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).