4-[3-[7-(difluoromethyl)-6-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]thiane 1,1-dioxide

C26H32F2N6O2S — CID 121365522

IUPAC4-[3-[7-(difluoromethyl)-6-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]thiane 1,1-dioxide
SMILESCc1c(-c2cc3c(cc2C(F)F)N(c2nn(C4CCS(=O)(=O)CC4)c4c2CNCC4)CCC3)cnn1C
InChIInChI=1S/C26H32F2N6O2S/c1-16-21(15-30-32(16)2)19-12-17-4-3-9-33(24(17)13-20(19)25(27)28)26-22-14-29-8-5-23(22)34(31-26)18-6-10-37(35,36)11-7-18/h12-13,15,18,25,29H,3-11,14H2,1-2H3
InChIKeyHXHNSWDFFJMOLU-UHFFFAOYSA-N
MW530.65 g/mol
LogP4.01
Rot. Bonds4

About 4-[3-[7-(difluoromethyl)-6-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]thiane 1,1-dioxide

4-[3-[7-(difluoromethyl)-6-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]thiane 1,1-dioxide (PubChem CID 121365522) has the molecular formula C26H32F2N6O2S and a molecular weight of 530.65 g/mol. Its IUPAC name is 4-[3-[7-(difluoromethyl)-6-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]thiane 1,1-dioxide.

Molecular Properties

Compound Name4-[3-[7-(difluoromethyl)-6-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]thiane 1,1-dioxide
PubChem CID121365522
Molecular FormulaC26H32F2N6O2S
Molecular Weight530.65 g/mol
Exact Mass530.23
IUPAC Name4-[3-[7-(difluoromethyl)-6-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]thiane 1,1-dioxide
SMILESCc1c(-c2cc3c(cc2C(F)F)N(c2nn(C4CCS(=O)(=O)CC4)c4c2CNCC4)CCC3)cnn1C
InChIInChI=1S/C26H32F2N6O2S/c1-16-21(15-30-32(16)2)19-12-17-4-3-9-33(24(17)13-20(19)25(27)28)26-22-14-29-8-5-23(22)34(31-26)18-6-10-37(35,36)11-7-18/h12-13,15,18,25,29H,3-11,14H2,1-2H3
InChIKeyHXHNSWDFFJMOLU-UHFFFAOYSA-N
XLogP4.01
TPSA85.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.65
LogP ≤ 54.01
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 4-[3-[7-(difluoromethyl)-6-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]thiane 1,1-dioxide?
The IUPAC name of 4-[3-[7-(difluoromethyl)-6-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]thiane 1,1-dioxide (CID 121365522) is 4-[3-[7-(difluoromethyl)-6-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]thiane 1,1-dioxide.
What is the SMILES notation for 4-[3-[7-(difluoromethyl)-6-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]thiane 1,1-dioxide?
The canonical SMILES for 4-[3-[7-(difluoromethyl)-6-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]thiane 1,1-dioxide is Cc1c(-c2cc3c(cc2C(F)F)N(c2nn(C4CCS(=O)(=O)CC4)c4c2CNCC4)CCC3)cnn1C.
What is the InChIKey of 4-[3-[7-(difluoromethyl)-6-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]thiane 1,1-dioxide?
The InChIKey is HXHNSWDFFJMOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F2N6O2S/c1-16-21(15-30-32(16)2)19-12-17-4-3-9-33(24(17)13-20(19)25(27)28)26-22-14-29-8-5-23(22)34(31-26)18-6-10-37(35,36)11-7-18/h12-13,15,18,25,29H,3-11,14H2,1-2H3.
What are the key properties of 4-[3-[7-(difluoromethyl)-6-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]thiane 1,1-dioxide?
4-[3-[7-(difluoromethyl)-6-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]thiane 1,1-dioxide has a molecular weight of 530.65 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[7-(difluoromethyl)-6-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]thiane 1,1-dioxide is sourced from PubChem (CID 121365522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).