2-[[4-(4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carbonyl)piperazin-1-yl]methyl]-5-[(3-fluorophenyl)methoxy]pyran-4-one

C26H25ClFN5O4 — CID 46103532

IUPAC2-[[4-(4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carbonyl)piperazin-1-yl]methyl]-5-[(3-fluorophenyl)methoxy]pyran-4-one
SMILESCc1nn(C)c2ncc(C(=O)N3CCN(Cc4cc(=O)c(OCc5cccc(F)c5)co4)CC3)c(Cl)c12
InChIInChI=1S/C26H25ClFN5O4/c1-16-23-24(27)20(12-29-25(23)31(2)30-16)26(35)33-8-6-32(7-9-33)13-19-11-21(34)22(15-36-19)37-14-17-4-3-5-18(28)10-17/h3-5,10-12,15H,6-9,13-14H2,1-2H3
InChIKeyICOQPJYXXNCQFI-UHFFFAOYSA-N
MW525.97 g/mol
LogP3.56
Rot. Bonds6

About 2-[[4-(4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carbonyl)piperazin-1-yl]methyl]-5-[(3-fluorophenyl)methoxy]pyran-4-one

2-[[4-(4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carbonyl)piperazin-1-yl]methyl]-5-[(3-fluorophenyl)methoxy]pyran-4-one (PubChem CID 46103532) has the molecular formula C26H25ClFN5O4 and a molecular weight of 525.97 g/mol. Its IUPAC name is 2-[[4-(4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carbonyl)piperazin-1-yl]methyl]-5-[(3-fluorophenyl)methoxy]pyran-4-one.

Molecular Properties

Compound Name2-[[4-(4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carbonyl)piperazin-1-yl]methyl]-5-[(3-fluorophenyl)methoxy]pyran-4-one
PubChem CID46103532
Molecular FormulaC26H25ClFN5O4
Molecular Weight525.97 g/mol
Exact Mass525.16
IUPAC Name2-[[4-(4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carbonyl)piperazin-1-yl]methyl]-5-[(3-fluorophenyl)methoxy]pyran-4-one
SMILESCc1nn(C)c2ncc(C(=O)N3CCN(Cc4cc(=O)c(OCc5cccc(F)c5)co4)CC3)c(Cl)c12
InChIInChI=1S/C26H25ClFN5O4/c1-16-23-24(27)20(12-29-25(23)31(2)30-16)26(35)33-8-6-32(7-9-33)13-19-11-21(34)22(15-36-19)37-14-17-4-3-5-18(28)10-17/h3-5,10-12,15H,6-9,13-14H2,1-2H3
InChIKeyICOQPJYXXNCQFI-UHFFFAOYSA-N
XLogP3.56
TPSA93.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.97
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[4-(4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carbonyl)-1,4-diazepan-1-yl]methyl]-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one
CID 46103527
2-[[4-(5-chloro-1-methylpyrazole-4-carbonyl)piperazin-1-yl]methyl]-5-[(2-chlorophenyl)methoxy]pyran-4-one
CID 92760992
(4-benzylpiperazin-1-yl)-[4-chloro-1-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-5-yl]methanone
CID 44891810
5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]methyl]pyran-4-one
CID 46083949
2-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]methyl]-5-[(3-methoxyphenyl)methoxy]pyran-4-one
CID 46103450
2-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methyl]-5-[(3,5-dimethylphenyl)methoxy]pyran-4-one
CID 46083926
5-[(2-chlorophenyl)methoxy]-2-[[4-(2-ethoxybenzoyl)piperazin-1-yl]methyl]pyran-4-one
CID 46084044
2-[[4-(3-tert-butyl-1-methylpyrazole-5-carbonyl)piperazin-1-yl]methyl]-5-[(2-chlorophenyl)methoxy]pyran-4-one
CID 46084049
4-[4-[[5-[(3-methoxyphenyl)methoxy]-4-oxopyran-2-yl]methyl]-1,4-diazepane-1-carbonyl]benzonitrile
CID 46103448
5-[(4-fluorophenyl)methoxy]-2-[[4-(2-methylbutanoyl)piperazin-1-yl]methyl]pyran-4-one
CID 46084002
methyl 4-[[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzoate
CID 16812841
2-[6-(azepan-1-ylmethyl)-4-oxopyran-3-yl]oxy-N-[(3-fluorophenyl)methyl]acetamide
CID 71707658

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carbonyl)piperazin-1-yl]methyl]-5-[(3-fluorophenyl)methoxy]pyran-4-one?
The IUPAC name of 2-[[4-(4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carbonyl)piperazin-1-yl]methyl]-5-[(3-fluorophenyl)methoxy]pyran-4-one (CID 46103532) is 2-[[4-(4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carbonyl)piperazin-1-yl]methyl]-5-[(3-fluorophenyl)methoxy]pyran-4-one.
What is the SMILES notation for 2-[[4-(4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carbonyl)piperazin-1-yl]methyl]-5-[(3-fluorophenyl)methoxy]pyran-4-one?
The canonical SMILES for 2-[[4-(4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carbonyl)piperazin-1-yl]methyl]-5-[(3-fluorophenyl)methoxy]pyran-4-one is Cc1nn(C)c2ncc(C(=O)N3CCN(Cc4cc(=O)c(OCc5cccc(F)c5)co4)CC3)c(Cl)c12.
What is the InChIKey of 2-[[4-(4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carbonyl)piperazin-1-yl]methyl]-5-[(3-fluorophenyl)methoxy]pyran-4-one?
The InChIKey is ICOQPJYXXNCQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN5O4/c1-16-23-24(27)20(12-29-25(23)31(2)30-16)26(35)33-8-6-32(7-9-33)13-19-11-21(34)22(15-36-19)37-14-17-4-3-5-18(28)10-17/h3-5,10-12,15H,6-9,13-14H2,1-2H3.
What are the key properties of 2-[[4-(4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carbonyl)piperazin-1-yl]methyl]-5-[(3-fluorophenyl)methoxy]pyran-4-one?
2-[[4-(4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carbonyl)piperazin-1-yl]methyl]-5-[(3-fluorophenyl)methoxy]pyran-4-one has a molecular weight of 525.97 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carbonyl)piperazin-1-yl]methyl]-5-[(3-fluorophenyl)methoxy]pyran-4-one is sourced from PubChem (CID 46103532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).