3-[7-(difluoromethyl)-6-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1,1-dioxothian-4-yl)-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide

C28H35F2N7O3S — CID 121373050

IUPAC3-[7-(difluoromethyl)-6-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1,1-dioxothian-4-yl)-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
SMILESCNC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5C)c(C(F)F)cc43)nn2C2CCS(=O)(=O)CC2)C1
InChIInChI=1S/C28H35F2N7O3S/c1-17-22(15-32-34(17)3)20-13-18-5-4-9-36(25(18)14-21(20)26(29)30)27-23-16-35(28(38)31-2)10-6-24(23)37(33-27)19-7-11-41(39,40)12-8-19/h13-15,19,26H,4-12,16H2,1-3H3,(H,31,38)
InChIKeyUNNKAACIOUURRR-UHFFFAOYSA-N
MW587.70 g/mol
LogP4.06
Rot. Bonds4

About 3-[7-(difluoromethyl)-6-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1,1-dioxothian-4-yl)-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide

3-[7-(difluoromethyl)-6-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1,1-dioxothian-4-yl)-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (PubChem CID 121373050) has the molecular formula C28H35F2N7O3S and a molecular weight of 587.70 g/mol. Its IUPAC name is 3-[7-(difluoromethyl)-6-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1,1-dioxothian-4-yl)-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide.

Molecular Properties

Compound Name3-[7-(difluoromethyl)-6-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1,1-dioxothian-4-yl)-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
PubChem CID121373050
Molecular FormulaC28H35F2N7O3S
Molecular Weight587.70 g/mol
Exact Mass587.25
IUPAC Name3-[7-(difluoromethyl)-6-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1,1-dioxothian-4-yl)-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
SMILESCNC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5C)c(C(F)F)cc43)nn2C2CCS(=O)(=O)CC2)C1
InChIInChI=1S/C28H35F2N7O3S/c1-17-22(15-32-34(17)3)20-13-18-5-4-9-36(25(18)14-21(20)26(29)30)27-23-16-35(28(38)31-2)10-6-24(23)37(33-27)19-7-11-41(39,40)12-8-19/h13-15,19,26H,4-12,16H2,1-3H3,(H,31,38)
InChIKeyUNNKAACIOUURRR-UHFFFAOYSA-N
XLogP4.06
TPSA105.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.70
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(difluoromethyl)-6-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1,1-dioxothian-4-yl)-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The IUPAC name of 3-[7-(difluoromethyl)-6-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1,1-dioxothian-4-yl)-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (CID 121373050) is 3-[7-(difluoromethyl)-6-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1,1-dioxothian-4-yl)-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide.
What is the SMILES notation for 3-[7-(difluoromethyl)-6-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1,1-dioxothian-4-yl)-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The canonical SMILES for 3-[7-(difluoromethyl)-6-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1,1-dioxothian-4-yl)-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is CNC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5C)c(C(F)F)cc43)nn2C2CCS(=O)(=O)CC2)C1.
What is the InChIKey of 3-[7-(difluoromethyl)-6-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1,1-dioxothian-4-yl)-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The InChIKey is UNNKAACIOUURRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F2N7O3S/c1-17-22(15-32-34(17)3)20-13-18-5-4-9-36(25(18)14-21(20)26(29)30)27-23-16-35(28(38)31-2)10-6-24(23)37(33-27)19-7-11-41(39,40)12-8-19/h13-15,19,26H,4-12,16H2,1-3H3,(H,31,38).
What are the key properties of 3-[7-(difluoromethyl)-6-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1,1-dioxothian-4-yl)-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
3-[7-(difluoromethyl)-6-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1,1-dioxothian-4-yl)-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide has a molecular weight of 587.70 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(difluoromethyl)-6-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-(1,1-dioxothian-4-yl)-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is sourced from PubChem (CID 121373050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).