4-[3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl]-4-fluorobenzoyl]-1-methylpiperazin-2-one

C26H23ClFN5O3 — CID 126651141

IUPAC4-[3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl]-4-fluorobenzoyl]-1-methylpiperazin-2-one
SMILESCc1cc(OCc2[nH]nc3ncccc23)c(-c2cc(C(=O)N3CCN(C)C(=O)C3)ccc2F)cc1Cl
InChIInChI=1S/C26H23ClFN5O3/c1-15-10-23(36-14-22-17-4-3-7-29-25(17)31-30-22)19(12-20(15)27)18-11-16(5-6-21(18)28)26(35)33-9-8-32(2)24(34)13-33/h3-7,10-12H,8-9,13-14H2,1-2H3,(H,29,30,31)
InChIKeyKKHBJGBBSXFRLC-UHFFFAOYSA-N
MW507.95 g/mol
LogP4.22
Rot. Bonds5

About 4-[3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl]-4-fluorobenzoyl]-1-methylpiperazin-2-one

4-[3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl]-4-fluorobenzoyl]-1-methylpiperazin-2-one (PubChem CID 126651141) has the molecular formula C26H23ClFN5O3 and a molecular weight of 507.95 g/mol. Its IUPAC name is 4-[3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl]-4-fluorobenzoyl]-1-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl]-4-fluorobenzoyl]-1-methylpiperazin-2-one
PubChem CID126651141
Molecular FormulaC26H23ClFN5O3
Molecular Weight507.95 g/mol
Exact Mass507.15
IUPAC Name4-[3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl]-4-fluorobenzoyl]-1-methylpiperazin-2-one
SMILESCc1cc(OCc2[nH]nc3ncccc23)c(-c2cc(C(=O)N3CCN(C)C(=O)C3)ccc2F)cc1Cl
InChIInChI=1S/C26H23ClFN5O3/c1-15-10-23(36-14-22-17-4-3-7-29-25(17)31-30-22)19(12-20(15)27)18-11-16(5-6-21(18)28)26(35)33-9-8-32(2)24(34)13-33/h3-7,10-12H,8-9,13-14H2,1-2H3,(H,29,30,31)
InChIKeyKKHBJGBBSXFRLC-UHFFFAOYSA-N
XLogP4.22
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.95
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl]-4-fluoro-N-(2-methoxyethyl)-N-methylbenzamide
CID 126651268
4-[3-(5-chloro-2-hydroxy-4-methylphenyl)-4-fluorobenzoyl]-1-methylpiperazin-2-one
CID 126650716
4-(4-fluoro-3-methylbenzoyl)-1-methylpiperazin-2-one
CID 64679893
4-(2-fluoropyridine-4-carbonyl)-1-methylpiperazin-2-one
CID 64680303
4-(4-amino-3-chlorobenzoyl)-1-methylpiperazin-2-one
CID 64682228
N-[1-[[3-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-4-fluorophenyl]methyl]cyclopropyl]formamide
CID 155227776
3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-6-fluoro-2H-pyrazolo[3,4-b]pyridine
CID 155245093
4-(3-fluoro-4-nitrobenzoyl)-1-methylpiperazin-2-one
CID 64680099
4-(2-bromopyridine-4-carbonyl)-1-methylpiperazin-2-one
CID 103755533
4-(4-amino-3-methoxybenzoyl)-1-methylpiperazin-2-one
CID 104782996
7-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-6-fluoro-3-methyl-1,3-benzoxazol-2-one
CID 126651033
4-(2,3-dimethyl-1H-indole-5-carbonyl)-1-methylpiperazin-2-one
CID 64694144

Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl]-4-fluorobenzoyl]-1-methylpiperazin-2-one?
The IUPAC name of 4-[3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl]-4-fluorobenzoyl]-1-methylpiperazin-2-one (CID 126651141) is 4-[3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl]-4-fluorobenzoyl]-1-methylpiperazin-2-one.
What is the SMILES notation for 4-[3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl]-4-fluorobenzoyl]-1-methylpiperazin-2-one?
The canonical SMILES for 4-[3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl]-4-fluorobenzoyl]-1-methylpiperazin-2-one is Cc1cc(OCc2[nH]nc3ncccc23)c(-c2cc(C(=O)N3CCN(C)C(=O)C3)ccc2F)cc1Cl.
What is the InChIKey of 4-[3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl]-4-fluorobenzoyl]-1-methylpiperazin-2-one?
The InChIKey is KKHBJGBBSXFRLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN5O3/c1-15-10-23(36-14-22-17-4-3-7-29-25(17)31-30-22)19(12-20(15)27)18-11-16(5-6-21(18)28)26(35)33-9-8-32(2)24(34)13-33/h3-7,10-12H,8-9,13-14H2,1-2H3,(H,29,30,31).
What are the key properties of 4-[3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl]-4-fluorobenzoyl]-1-methylpiperazin-2-one?
4-[3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl]-4-fluorobenzoyl]-1-methylpiperazin-2-one has a molecular weight of 507.95 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-chloro-4-methyl-2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl]-4-fluorobenzoyl]-1-methylpiperazin-2-one is sourced from PubChem (CID 126651141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).