1-[3-[4-[3-(difluoromethyl)-1-(2-methylsulfanylethoxymethyl)pyrazol-4-yl]-2-fluoroanilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C26H31F3N6O3S — CID 121432445

IUPAC1-[3-[4-[3-(difluoromethyl)-1-(2-methylsulfanylethoxymethyl)pyrazol-4-yl]-2-fluoroanilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCSCCOCn1cc(-c2ccc(Nc3nn(C4CCOC4)c4c3CN(C(C)=O)CC4)c(F)c2)c(C(F)F)n1
InChIInChI=1S/C26H31F3N6O3S/c1-16(36)33-7-5-23-20(12-33)26(32-35(23)18-6-8-37-14-18)30-22-4-3-17(11-21(22)27)19-13-34(15-38-9-10-39-2)31-24(19)25(28)29/h3-4,11,13,18,25H,5-10,12,14-15H2,1-2H3,(H,30,32)
InChIKeyUPNZPMKTDKIKSG-UHFFFAOYSA-N
MW564.63 g/mol
LogP4.77
Rot. Bonds10

About 1-[3-[4-[3-(difluoromethyl)-1-(2-methylsulfanylethoxymethyl)pyrazol-4-yl]-2-fluoroanilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[3-[4-[3-(difluoromethyl)-1-(2-methylsulfanylethoxymethyl)pyrazol-4-yl]-2-fluoroanilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 121432445) has the molecular formula C26H31F3N6O3S and a molecular weight of 564.63 g/mol. Its IUPAC name is 1-[3-[4-[3-(difluoromethyl)-1-(2-methylsulfanylethoxymethyl)pyrazol-4-yl]-2-fluoroanilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-[4-[3-(difluoromethyl)-1-(2-methylsulfanylethoxymethyl)pyrazol-4-yl]-2-fluoroanilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID121432445
Molecular FormulaC26H31F3N6O3S
Molecular Weight564.63 g/mol
Exact Mass564.21
IUPAC Name1-[3-[4-[3-(difluoromethyl)-1-(2-methylsulfanylethoxymethyl)pyrazol-4-yl]-2-fluoroanilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCSCCOCn1cc(-c2ccc(Nc3nn(C4CCOC4)c4c3CN(C(C)=O)CC4)c(F)c2)c(C(F)F)n1
InChIInChI=1S/C26H31F3N6O3S/c1-16(36)33-7-5-23-20(12-33)26(32-35(23)18-6-8-37-14-18)30-22-4-3-17(11-21(22)27)19-13-34(15-38-9-10-39-2)31-24(19)25(28)29/h3-4,11,13,18,25H,5-10,12,14-15H2,1-2H3,(H,30,32)
InChIKeyUPNZPMKTDKIKSG-UHFFFAOYSA-N
XLogP4.77
TPSA86.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.63
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[3-(difluoromethyl)-1-(2-methylsulfanylethoxymethyl)pyrazol-4-yl]-2-fluoroanilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[3-[4-[3-(difluoromethyl)-1-(2-methylsulfanylethoxymethyl)pyrazol-4-yl]-2-fluoroanilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 121432445) is 1-[3-[4-[3-(difluoromethyl)-1-(2-methylsulfanylethoxymethyl)pyrazol-4-yl]-2-fluoroanilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[3-[4-[3-(difluoromethyl)-1-(2-methylsulfanylethoxymethyl)pyrazol-4-yl]-2-fluoroanilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[3-[4-[3-(difluoromethyl)-1-(2-methylsulfanylethoxymethyl)pyrazol-4-yl]-2-fluoroanilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CSCCOCn1cc(-c2ccc(Nc3nn(C4CCOC4)c4c3CN(C(C)=O)CC4)c(F)c2)c(C(F)F)n1.
What is the InChIKey of 1-[3-[4-[3-(difluoromethyl)-1-(2-methylsulfanylethoxymethyl)pyrazol-4-yl]-2-fluoroanilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is UPNZPMKTDKIKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N6O3S/c1-16(36)33-7-5-23-20(12-33)26(32-35(23)18-6-8-37-14-18)30-22-4-3-17(11-21(22)27)19-13-34(15-38-9-10-39-2)31-24(19)25(28)29/h3-4,11,13,18,25H,5-10,12,14-15H2,1-2H3,(H,30,32).
What are the key properties of 1-[3-[4-[3-(difluoromethyl)-1-(2-methylsulfanylethoxymethyl)pyrazol-4-yl]-2-fluoroanilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?
1-[3-[4-[3-(difluoromethyl)-1-(2-methylsulfanylethoxymethyl)pyrazol-4-yl]-2-fluoroanilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 564.63 g/mol, XLogP of 4.77, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[3-(difluoromethyl)-1-(2-methylsulfanylethoxymethyl)pyrazol-4-yl]-2-fluoroanilino]-1-(oxolan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 121432445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).