ethyl 4-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate

C23H26FN5O3 — CID 133455863

IUPACethyl 4-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(c(C)nn2C)c1N1CCCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C23H26FN5O3/c1-4-32-23(31)17-14-25-21-19(15(2)26-27(21)3)20(17)28-10-7-11-29(13-12-28)22(30)16-8-5-6-9-18(16)24/h5-6,8-9,14H,4,7,10-13H2,1-3H3
InChIKeyLNAKZNMDUNZQPW-UHFFFAOYSA-N
MW439.49 g/mol
LogP2.95
Rot. Bonds4

About ethyl 4-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate

ethyl 4-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 133455863) has the molecular formula C23H26FN5O3 and a molecular weight of 439.49 g/mol. Its IUPAC name is ethyl 4-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID133455863
Molecular FormulaC23H26FN5O3
Molecular Weight439.49 g/mol
Exact Mass439.20
IUPAC Nameethyl 4-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(c(C)nn2C)c1N1CCCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C23H26FN5O3/c1-4-32-23(31)17-14-25-21-19(15(2)26-27(21)3)20(17)28-10-7-11-29(13-12-28)22(30)16-8-5-6-9-18(16)24/h5-6,8-9,14H,4,7,10-13H2,1-3H3
InChIKeyLNAKZNMDUNZQPW-UHFFFAOYSA-N
XLogP2.95
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate with MolForge

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Related Compounds

ethyl 1,3-dimethyl-4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate
CID 133442604
ethyl 4-(4-anilinopiperidin-1-yl)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 133456924
ethyl 1,3-dimethyl-4-(3-pyrrolidin-1-ylpiperidin-1-yl)pyrazolo[3,4-b]pyridine-5-carboxylate
CID 133442414
ethyl 4-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 133458231
ethyl 1,3-dimethyl-4-[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate
CID 133457668
ethyl 1,3-dimethyl-4-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]pyrazolo[3,4-b]pyridine-5-carboxylate
CID 133456868
ethyl 4-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 133458386
ethyl 4-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 133457767
ethyl 4-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 133457971
[4-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]piperazin-1-yl]-(2-fluorophenyl)methanone
CID 87015876
ethyl 4-[3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 133457825
ethyl 4-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 133466538

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate (CID 133455863) is ethyl 4-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2c(c(C)nn2C)c1N1CCCN(C(=O)c2ccccc2F)CC1.
What is the InChIKey of ethyl 4-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is LNAKZNMDUNZQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O3/c1-4-32-23(31)17-14-25-21-19(15(2)26-27(21)3)20(17)28-10-7-11-29(13-12-28)22(30)16-8-5-6-9-18(16)24/h5-6,8-9,14H,4,7,10-13H2,1-3H3.
What are the key properties of ethyl 4-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate?
ethyl 4-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 439.49 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 133455863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).