3-[7-(difluoromethyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-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

C28H32F5N7O3S — CID 121382908

IUPAC3-[7-(difluoromethyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-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(-c5cn(C)nc5C(F)(F)F)c(C(F)F)cc43)nn2C2CCS(=O)(=O)CC2)C1
InChIInChI=1S/C28H32F5N7O3S/c1-34-27(41)38-9-5-22-21(15-38)26(36-40(22)17-6-10-44(42,43)11-7-17)39-8-3-4-16-12-18(19(25(29)30)13-23(16)39)20-14-37(2)35-24(20)28(31,32)33/h12-14,17,25H,3-11,15H2,1-2H3,(H,34,41)
InChIKeyBUJHCQVUPBFMJT-UHFFFAOYSA-N
MW641.67 g/mol
LogP4.77
Rot. Bonds4

About 3-[7-(difluoromethyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-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-methyl-3-(trifluoromethyl)pyrazol-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 121382908) has the molecular formula C28H32F5N7O3S and a molecular weight of 641.67 g/mol. Its IUPAC name is 3-[7-(difluoromethyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-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-methyl-3-(trifluoromethyl)pyrazol-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 CID121382908
Molecular FormulaC28H32F5N7O3S
Molecular Weight641.67 g/mol
Exact Mass641.22
IUPAC Name3-[7-(difluoromethyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-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(-c5cn(C)nc5C(F)(F)F)c(C(F)F)cc43)nn2C2CCS(=O)(=O)CC2)C1
InChIInChI=1S/C28H32F5N7O3S/c1-34-27(41)38-9-5-22-21(15-38)26(36-40(22)17-6-10-44(42,43)11-7-17)39-8-3-4-16-12-18(19(25(29)30)13-23(16)39)20-14-37(2)35-24(20)28(31,32)33/h12-14,17,25H,3-11,15H2,1-2H3,(H,34,41)
InChIKeyBUJHCQVUPBFMJT-UHFFFAOYSA-N
XLogP4.77
TPSA105.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.67
LogP ≤ 54.77
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-methyl-3-(trifluoromethyl)pyrazol-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-methyl-3-(trifluoromethyl)pyrazol-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 121382908) is 3-[7-(difluoromethyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-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-methyl-3-(trifluoromethyl)pyrazol-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-methyl-3-(trifluoromethyl)pyrazol-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(-c5cn(C)nc5C(F)(F)F)c(C(F)F)cc43)nn2C2CCS(=O)(=O)CC2)C1.
What is the InChIKey of 3-[7-(difluoromethyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-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 BUJHCQVUPBFMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F5N7O3S/c1-34-27(41)38-9-5-22-21(15-38)26(36-40(22)17-6-10-44(42,43)11-7-17)39-8-3-4-16-12-18(19(25(29)30)13-23(16)39)20-14-37(2)35-24(20)28(31,32)33/h12-14,17,25H,3-11,15H2,1-2H3,(H,34,41).
What are the key properties of 3-[7-(difluoromethyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-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-methyl-3-(trifluoromethyl)pyrazol-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 641.67 g/mol, XLogP of 4.77, 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-methyl-3-(trifluoromethyl)pyrazol-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 121382908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).