methyl 5-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-b]pyridin-7-yl]-2-methylidenepentanoate

C22H26F3N3O3 — CID 170619532

IUPACmethyl 5-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-b]pyridin-7-yl]-2-methylidenepentanoate
SMILESC=C(CCCN1CCCc2c(C(F)(F)F)nn(Cc3ccc(OC)cc3)c21)C(=O)OC
InChIInChI=1S/C22H26F3N3O3/c1-15(21(29)31-3)6-4-12-27-13-5-7-18-19(22(23,24)25)26-28(20(18)27)14-16-8-10-17(30-2)11-9-16/h8-11H,1,4-7,12-14H2,2-3H3
InChIKeyYJXFMNAAUMRQSF-UHFFFAOYSA-N
MW437.46 g/mol
LogP4.22
Rot. Bonds8

About methyl 5-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-b]pyridin-7-yl]-2-methylidenepentanoate

methyl 5-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-b]pyridin-7-yl]-2-methylidenepentanoate (PubChem CID 170619532) has the molecular formula C22H26F3N3O3 and a molecular weight of 437.46 g/mol. Its IUPAC name is methyl 5-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-b]pyridin-7-yl]-2-methylidenepentanoate.

Molecular Properties

Compound Namemethyl 5-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-b]pyridin-7-yl]-2-methylidenepentanoate
PubChem CID170619532
Molecular FormulaC22H26F3N3O3
Molecular Weight437.46 g/mol
Exact Mass437.19
IUPAC Namemethyl 5-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-b]pyridin-7-yl]-2-methylidenepentanoate
SMILESC=C(CCCN1CCCc2c(C(F)(F)F)nn(Cc3ccc(OC)cc3)c21)C(=O)OC
InChIInChI=1S/C22H26F3N3O3/c1-15(21(29)31-3)6-4-12-27-13-5-7-18-19(22(23,24)25)26-28(20(18)27)14-16-8-10-17(30-2)11-9-16/h8-11H,1,4-7,12-14H2,2-3H3
InChIKeyYJXFMNAAUMRQSF-UHFFFAOYSA-N
XLogP4.22
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 86719887
(2S,4R)-7-[(4-methoxyphenyl)methyl]-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one
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Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-b]pyridin-7-yl]-2-methylidenepentanoate?
The IUPAC name of methyl 5-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-b]pyridin-7-yl]-2-methylidenepentanoate (CID 170619532) is methyl 5-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-b]pyridin-7-yl]-2-methylidenepentanoate.
What is the SMILES notation for methyl 5-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-b]pyridin-7-yl]-2-methylidenepentanoate?
The canonical SMILES for methyl 5-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-b]pyridin-7-yl]-2-methylidenepentanoate is C=C(CCCN1CCCc2c(C(F)(F)F)nn(Cc3ccc(OC)cc3)c21)C(=O)OC.
What is the InChIKey of methyl 5-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-b]pyridin-7-yl]-2-methylidenepentanoate?
The InChIKey is YJXFMNAAUMRQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O3/c1-15(21(29)31-3)6-4-12-27-13-5-7-18-19(22(23,24)25)26-28(20(18)27)14-16-8-10-17(30-2)11-9-16/h8-11H,1,4-7,12-14H2,2-3H3.
What are the key properties of methyl 5-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-b]pyridin-7-yl]-2-methylidenepentanoate?
methyl 5-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-b]pyridin-7-yl]-2-methylidenepentanoate has a molecular weight of 437.46 g/mol, XLogP of 4.22, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-b]pyridin-7-yl]-2-methylidenepentanoate is sourced from PubChem (CID 170619532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).