methyl 2-[2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

C22H21F3N4O3 — CID 19505644

IUPACmethyl 2-[2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccccc2CN1C(=O)Cn1nc(C)c2c(C(F)(F)F)cc(C)nc21
InChIInChI=1S/C22H21F3N4O3/c1-12-8-16(22(23,24)25)19-13(2)27-29(20(19)26-12)11-18(30)28-10-15-7-5-4-6-14(15)9-17(28)21(31)32-3/h4-8,17H,9-11H2,1-3H3
InChIKeyZLLRNDQSSGIOLG-UHFFFAOYSA-N
MW446.43 g/mol
LogP3.19
Rot. Bonds3

About methyl 2-[2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

methyl 2-[2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 19505644) has the molecular formula C22H21F3N4O3 and a molecular weight of 446.43 g/mol. Its IUPAC name is methyl 2-[2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID19505644
Molecular FormulaC22H21F3N4O3
Molecular Weight446.43 g/mol
Exact Mass446.16
IUPAC Namemethyl 2-[2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccccc2CN1C(=O)Cn1nc(C)c2c(C(F)(F)F)cc(C)nc21
InChIInChI=1S/C22H21F3N4O3/c1-12-8-16(22(23,24)25)19-13(2)27-29(20(19)26-12)11-18(30)28-10-15-7-5-4-6-14(15)9-17(28)21(31)32-3/h4-8,17H,9-11H2,1-3H3
InChIKeyZLLRNDQSSGIOLG-UHFFFAOYSA-N
XLogP3.19
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-1-(2-phenylpiperidin-1-yl)ethanone
CID 19504006
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-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-N-(3-methylphenyl)acetamide
CID 19503823
methyl (3R)-2-[2-(4-amino-6-methylpyrimidin-2-yl)sulfanylacetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 40663563
N-butan-2-yl-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19503831
methyl (3R)-2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 2465943
methyl 2-[2-(azepan-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 86908624
N-(5-chloro-2-pyridinyl)-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19503742
N-[4-(difluoromethoxy)phenyl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19503883
N-[3,5-dimethyl-1-(naphthalen-1-ylmethyl)pyrazol-4-yl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19503785
2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]acetamide
CID 19503786
N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19503944

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl 2-[2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 19505644) is methyl 2-[2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-[2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl 2-[2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)C1Cc2ccccc2CN1C(=O)Cn1nc(C)c2c(C(F)(F)F)cc(C)nc21.
What is the InChIKey of methyl 2-[2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is ZLLRNDQSSGIOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O3/c1-12-8-16(22(23,24)25)19-13(2)27-29(20(19)26-12)11-18(30)28-10-15-7-5-4-6-14(15)9-17(28)21(31)32-3/h4-8,17H,9-11H2,1-3H3.
What are the key properties of methyl 2-[2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl 2-[2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 446.43 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[3,6-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 19505644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).