2-[4,6-bis(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]ethanone

C22H22F5N5O — CID 19499347

IUPAC2-[4,6-bis(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]ethanone
SMILESCc1nn(CC(=O)N2CCN(Cc3cccc(F)c3)CC2)c2nc(C(F)F)cc(C(F)F)c12
InChIInChI=1S/C22H22F5N5O/c1-13-19-16(20(24)25)10-17(21(26)27)28-22(19)32(29-13)12-18(33)31-7-5-30(6-8-31)11-14-3-2-4-15(23)9-14/h2-4,9-10,20-21H,5-8,11-12H2,1H3
InChIKeyBSYKMRLSZFVFNG-UHFFFAOYSA-N
MW467.44 g/mol
LogP4.10
Rot. Bonds6

About 2-[4,6-bis(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]ethanone

2-[4,6-bis(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]ethanone (PubChem CID 19499347) has the molecular formula C22H22F5N5O and a molecular weight of 467.44 g/mol. Its IUPAC name is 2-[4,6-bis(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4,6-bis(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]ethanone
PubChem CID19499347
Molecular FormulaC22H22F5N5O
Molecular Weight467.44 g/mol
Exact Mass467.17
IUPAC Name2-[4,6-bis(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]ethanone
SMILESCc1nn(CC(=O)N2CCN(Cc3cccc(F)c3)CC2)c2nc(C(F)F)cc(C(F)F)c12
InChIInChI=1S/C22H22F5N5O/c1-13-19-16(20(24)25)10-17(21(26)27)28-22(19)32(29-13)12-18(33)31-7-5-30(6-8-31)11-14-3-2-4-15(23)9-14/h2-4,9-10,20-21H,5-8,11-12H2,1H3
InChIKeyBSYKMRLSZFVFNG-UHFFFAOYSA-N
XLogP4.10
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.44
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4,6-bis(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 19499339
1-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]ethanone
CID 19497515
1-(4-benzylpiperazin-1-yl)-2-[6-cyclopropyl-4-(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]ethanone
CID 19499475
2-[6-cyclopropyl-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 19505833
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[4-(difluoromethyl)-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]ethanone
CID 19501488
2-[6-cyclopropyl-4-(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 19499621
2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 19528047
2-[4,6-bis(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]-N-[4-(piperidin-1-ylmethyl)phenyl]acetamide
CID 19499300
2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide
CID 19497381
2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 19503896
2-[4,6-bis(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]-N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide
CID 19499378
N-(1-benzyl-5-methylpyrazol-3-yl)-2-[4,6-bis(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]acetamide
CID 19499402

Frequently Asked Questions

What is the IUPAC name of 2-[4,6-bis(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[4,6-bis(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]ethanone (CID 19499347) is 2-[4,6-bis(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4,6-bis(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[4,6-bis(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]ethanone is Cc1nn(CC(=O)N2CCN(Cc3cccc(F)c3)CC2)c2nc(C(F)F)cc(C(F)F)c12.
What is the InChIKey of 2-[4,6-bis(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]ethanone?
The InChIKey is BSYKMRLSZFVFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F5N5O/c1-13-19-16(20(24)25)10-17(21(26)27)28-22(19)32(29-13)12-18(33)31-7-5-30(6-8-31)11-14-3-2-4-15(23)9-14/h2-4,9-10,20-21H,5-8,11-12H2,1H3.
What are the key properties of 2-[4,6-bis(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]ethanone?
2-[4,6-bis(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]ethanone has a molecular weight of 467.44 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,6-bis(difluoromethyl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 19499347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).