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

C28H28FN7O2 — CID 153486152

IUPACethyl 7-[benzyl(methyl)amino]-5-[1-[(4S)-4-fluoropyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cn(C4CNC[C@@H]4F)c4ncccc34)nc12
InChIInChI=1S/C28H28FN7O2/c1-3-38-28(37)20-13-32-36-25(34(2)16-18-8-5-4-6-9-18)12-23(33-27(20)36)21-17-35(24-15-30-14-22(24)29)26-19(21)10-7-11-31-26/h4-13,17,22,24,30H,3,14-16H2,1-2H3/t22-,24?/m0/s1
InChIKeyNGGXYAAPKLBJNN-OWJIYDKWSA-N
MW513.58 g/mol
LogP4.04
Rot. Bonds7

About ethyl 7-[benzyl(methyl)amino]-5-[1-[(4S)-4-fluoropyrrolidin-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-fluoropyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 153486152) has the molecular formula C28H28FN7O2 and a molecular weight of 513.58 g/mol. Its IUPAC name is ethyl 7-[benzyl(methyl)amino]-5-[1-[(4S)-4-fluoropyrrolidin-3-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-[(4S)-4-fluoropyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID153486152
Molecular FormulaC28H28FN7O2
Molecular Weight513.58 g/mol
Exact Mass513.23
IUPAC Nameethyl 7-[benzyl(methyl)amino]-5-[1-[(4S)-4-fluoropyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cn(C4CNC[C@@H]4F)c4ncccc34)nc12
InChIInChI=1S/C28H28FN7O2/c1-3-38-28(37)20-13-32-36-25(34(2)16-18-8-5-4-6-9-18)12-23(33-27(20)36)21-17-35(24-15-30-14-22(24)29)26-19(21)10-7-11-31-26/h4-13,17,22,24,30H,3,14-16H2,1-2H3/t22-,24?/m0/s1
InChIKeyNGGXYAAPKLBJNN-OWJIYDKWSA-N
XLogP4.04
TPSA89.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.58
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 7-[benzyl(methyl)amino]-5-[1-[(4S)-4-fluoropyrrolidin-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 ethyl 7-[benzyl(methyl)amino]-5-[1-[(4S)-4-fluoropyrrolidin-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-fluoropyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 153486152) is ethyl 7-[benzyl(methyl)amino]-5-[1-[(4S)-4-fluoropyrrolidin-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-fluoropyrrolidin-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-fluoropyrrolidin-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(C4CNC[C@@H]4F)c4ncccc34)nc12.
What is the InChIKey of ethyl 7-[benzyl(methyl)amino]-5-[1-[(4S)-4-fluoropyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is NGGXYAAPKLBJNN-OWJIYDKWSA-N. The full InChI is InChI=1S/C28H28FN7O2/c1-3-38-28(37)20-13-32-36-25(34(2)16-18-8-5-4-6-9-18)12-23(33-27(20)36)21-17-35(24-15-30-14-22(24)29)26-19(21)10-7-11-31-26/h4-13,17,22,24,30H,3,14-16H2,1-2H3/t22-,24?/m0/s1.
What are the key properties of ethyl 7-[benzyl(methyl)amino]-5-[1-[(4S)-4-fluoropyrrolidin-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-fluoropyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 513.58 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[benzyl(methyl)amino]-5-[1-[(4S)-4-fluoropyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 153486152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).