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

C29H29FN6O3 — CID 146560095

IUPACethyl 7-[benzyl(methyl)amino]-5-[1-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cn([C@@H]4CCOC[C@H]4F)c4ncccc34)nc12
InChIInChI=1S/C29H29FN6O3/c1-3-39-29(37)21-15-32-36-26(34(2)16-19-8-5-4-6-9-19)14-24(33-28(21)36)22-17-35(25-11-13-38-18-23(25)30)27-20(22)10-7-12-31-27/h4-10,12,14-15,17,23,25H,3,11,13,16,18H2,1-2H3/t23-,25-/m1/s1
InChIKeyHOKZYMGPAVFLMW-ILBGXUMGSA-N
MW528.59 g/mol
LogP4.86
Rot. Bonds7

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

ethyl 7-[benzyl(methyl)amino]-5-[1-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 146560095) has the molecular formula C29H29FN6O3 and a molecular weight of 528.59 g/mol. Its IUPAC name is ethyl 7-[benzyl(methyl)amino]-5-[1-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-[benzyl(methyl)amino]-5-[1-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID146560095
Molecular FormulaC29H29FN6O3
Molecular Weight528.59 g/mol
Exact Mass528.23
IUPAC Nameethyl 7-[benzyl(methyl)amino]-5-[1-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cn([C@@H]4CCOC[C@H]4F)c4ncccc34)nc12
InChIInChI=1S/C29H29FN6O3/c1-3-39-29(37)21-15-32-36-26(34(2)16-19-8-5-4-6-9-19)14-24(33-28(21)36)22-17-35(25-11-13-38-18-23(25)30)27-20(22)10-7-12-31-27/h4-10,12,14-15,17,23,25H,3,11,13,16,18H2,1-2H3/t23-,25-/m1/s1
InChIKeyHOKZYMGPAVFLMW-ILBGXUMGSA-N
XLogP4.86
TPSA86.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.59
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 7-[benzyl(methyl)amino]-5-[1-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[benzyl(methyl)amino]-5-[1-[(3S,4R)-3-fluorooxan-4-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-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 146560095) is ethyl 7-[benzyl(methyl)amino]-5-[1-[(3S,4R)-3-fluorooxan-4-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-[(3S,4R)-3-fluorooxan-4-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-[(3S,4R)-3-fluorooxan-4-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]4CCOC[C@H]4F)c4ncccc34)nc12.
What is the InChIKey of ethyl 7-[benzyl(methyl)amino]-5-[1-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is HOKZYMGPAVFLMW-ILBGXUMGSA-N. The full InChI is InChI=1S/C29H29FN6O3/c1-3-39-29(37)21-15-32-36-26(34(2)16-19-8-5-4-6-9-19)14-24(33-28(21)36)22-17-35(25-11-13-38-18-23(25)30)27-20(22)10-7-12-31-27/h4-10,12,14-15,17,23,25H,3,11,13,16,18H2,1-2H3/t23-,25-/m1/s1.
What are the key properties of ethyl 7-[benzyl(methyl)amino]-5-[1-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 7-[benzyl(methyl)amino]-5-[1-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 528.59 g/mol, XLogP of 4.86, 7 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-[(3S,4R)-3-fluorooxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 146560095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).