3-cyclopropyl-3-[3-[[2-(4,4-difluoro-1-methylcyclohexyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile

C26H28F2N6O3S — CID 137169463

About 3-cyclopropyl-3-[3-[[2-(4,4-difluoro-1-methylcyclohexyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile

3-cyclopropyl-3-[3-[[2-(4,4-difluoro-1-methylcyclohexyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile (PubChem CID 137169463) has the molecular formula C26H28F2N6O3S and a molecular weight of 542.61 g/mol. Its IUPAC name is 3-cyclopropyl-3-[3-[[2-(4,4-difluoro-1-methylcyclohexyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-cyclopropyl-3-[3-[[2-(4,4-difluoro-1-methylcyclohexyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
• PubChem CID: 137169463
• Molecular Formula: C26H28F2N6O3S
• Molecular Weight: 542.61 g/mol
• Exact Mass: 542.19
• IUPAC Name: 3-cyclopropyl-3-[3-[[2-(4,4-difluoro-1-methylcyclohexyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile
• SMILES: CC1(N2Cc3cc(Nc4nn(C(CC#N)C5CC5)c5cc[nH]c(=O)c45)ccc3S2(=O)=O)CCC(F)(F)CC1
• InChI: InChI=1S/C26H28F2N6O3S/c1-25(8-10-26(27,28)11-9-25)33-15-17-14-18(4-5-21(17)38(33,36)37)31-23-22-20(7-13-30-24(22)35)34(32-23)19(6-12-29)16-2-3-16/h4-5,7,13-14,16,19H,2-3,6,8-11,15H2,1H3,(H,30,35)(H,31,32)
• InChIKey: IEGREOAQFZHXFA-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 123.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.61
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[3-[[2-(4,4-difluoro-1-methylcyclohexyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile?

The IUPAC name of 3-cyclopropyl-3-[3-[[2-(4,4-difluoro-1-methylcyclohexyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile (CID 137169463) is 3-cyclopropyl-3-[3-[[2-(4,4-difluoro-1-methylcyclohexyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile.

What is the SMILES notation for 3-cyclopropyl-3-[3-[[2-(4,4-difluoro-1-methylcyclohexyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile?

The canonical SMILES for 3-cyclopropyl-3-[3-[[2-(4,4-difluoro-1-methylcyclohexyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile is CC1(N2Cc3cc(Nc4nn(C(CC#N)C5CC5)c5cc[nH]c(=O)c45)ccc3S2(=O)=O)CCC(F)(F)CC1.

What is the InChIKey of 3-cyclopropyl-3-[3-[[2-(4,4-difluoro-1-methylcyclohexyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile?

The InChIKey is IEGREOAQFZHXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N6O3S/c1-25(8-10-26(27,28)11-9-25)33-15-17-14-18(4-5-21(17)38(33,36)37)31-23-22-20(7-13-30-24(22)35)34(32-23)19(6-12-29)16-2-3-16/h4-5,7,13-14,16,19H,2-3,6,8-11,15H2,1H3,(H,30,35)(H,31,32).

What are the key properties of 3-cyclopropyl-3-[3-[[2-(4,4-difluoro-1-methylcyclohexyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile?

3-cyclopropyl-3-[3-[[2-(4,4-difluoro-1-methylcyclohexyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile has a molecular weight of 542.61 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopropyl-3-[3-[[2-(4,4-difluoro-1-methylcyclohexyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]propanenitrile is sourced from PubChem (CID 137169463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).