methyl 3-(3-cyanophenyl)-1-[(1R,2R)-4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

C24H20F2N4O3 — CID 71515726

IUPACmethyl 3-(3-cyanophenyl)-1-[(1R,2R)-4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCOC(=O)N1CCc2c(c(-c3cccc(C#N)c3)nn2[C@@H]2c3cc(F)cc(F)c3C[C@H]2O)C1
InChIInChI=1S/C24H20F2N4O3/c1-33-24(32)29-6-5-20-18(12-29)22(14-4-2-3-13(7-14)11-27)28-30(20)23-17-8-15(25)9-19(26)16(17)10-21(23)31/h2-4,7-9,21,23,31H,5-6,10,12H2,1H3/t21-,23-/m1/s1
InChIKeyBWXLKYHZIVJMKT-FYYLOGMGSA-N
MW450.45 g/mol
LogP3.33
Rot. Bonds2

About methyl 3-(3-cyanophenyl)-1-[(1R,2R)-4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

methyl 3-(3-cyanophenyl)-1-[(1R,2R)-4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 71515726) has the molecular formula C24H20F2N4O3 and a molecular weight of 450.45 g/mol. Its IUPAC name is methyl 3-(3-cyanophenyl)-1-[(1R,2R)-4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3-cyanophenyl)-1-[(1R,2R)-4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID71515726
Molecular FormulaC24H20F2N4O3
Molecular Weight450.45 g/mol
Exact Mass450.15
IUPAC Namemethyl 3-(3-cyanophenyl)-1-[(1R,2R)-4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCOC(=O)N1CCc2c(c(-c3cccc(C#N)c3)nn2[C@@H]2c3cc(F)cc(F)c3C[C@H]2O)C1
InChIInChI=1S/C24H20F2N4O3/c1-33-24(32)29-6-5-20-18(12-29)22(14-4-2-3-13(7-14)11-27)28-30(20)23-17-8-15(25)9-19(26)16(17)10-21(23)31/h2-4,7-9,21,23,31H,5-6,10,12H2,1H3/t21-,23-/m1/s1
InChIKeyBWXLKYHZIVJMKT-FYYLOGMGSA-N
XLogP3.33
TPSA91.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-(3-cyanophenyl)-1-[(1R,2R)-4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate with MolForge

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Related Compounds

3-[5-acetyl-1-[(1R,2R)-6-chloro-4-fluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile
CID 71503405
3-[1-((1R,2R)-4,6-Difluoro-2-hydroxy-indan-1-yl)-5-propionyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]-benzonitrile
CID 71515593
3-[5-(cyclopropanecarbonyl)-1-[(1R,2R)-4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile
CID 71515594
1-[3-(3-chlorophenyl)-1-[(1S,2S)-4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 71515596
3-[5-acetyl-1-((1R,2R)-4-bromo-6-fluoro-2-hydroxy-indan-1-yl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]-benzonitrile
CID 71515662
3-[5-Acetyl-1-((1R,2R)-6-fluoro-2-hydroxy-4-methyl-indan-1-yl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]-benzonitrile
CID 71515663
1-[1-[(1R,2R)-4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[6-(trifluoromethyl)pyridin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 71515664
3-[1-[(1R,2R)-4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-(2-methylpropanoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile
CID 71515666
1-[1-[(1R,2R)-4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 71515727
3-[5-acetyl-1-[(1R,2R)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile
CID 71515728
1-[1-[(1S,2S)-4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 71515729
3-[5-acetyl-1-[(1R,2R)-4-chloro-6-fluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]benzonitrile
CID 71515781

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-cyanophenyl)-1-[(1R,2R)-4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of methyl 3-(3-cyanophenyl)-1-[(1R,2R)-4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (CID 71515726) is methyl 3-(3-cyanophenyl)-1-[(1R,2R)-4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for methyl 3-(3-cyanophenyl)-1-[(1R,2R)-4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for methyl 3-(3-cyanophenyl)-1-[(1R,2R)-4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is COC(=O)N1CCc2c(c(-c3cccc(C#N)c3)nn2[C@@H]2c3cc(F)cc(F)c3C[C@H]2O)C1.
What is the InChIKey of methyl 3-(3-cyanophenyl)-1-[(1R,2R)-4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is BWXLKYHZIVJMKT-FYYLOGMGSA-N. The full InChI is InChI=1S/C24H20F2N4O3/c1-33-24(32)29-6-5-20-18(12-29)22(14-4-2-3-13(7-14)11-27)28-30(20)23-17-8-15(25)9-19(26)16(17)10-21(23)31/h2-4,7-9,21,23,31H,5-6,10,12H2,1H3/t21-,23-/m1/s1.
What are the key properties of methyl 3-(3-cyanophenyl)-1-[(1R,2R)-4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
methyl 3-(3-cyanophenyl)-1-[(1R,2R)-4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 450.45 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-cyanophenyl)-1-[(1R,2R)-4,6-difluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 71515726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).