6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(2-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile

C30H26F2N8O2S — CID 155776121

IUPAC6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(2-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCS(=O)(=O)c1ccccc1CN1C2CC1CN(c1ccc(-c3cc(-c4cnn(C(F)F)c4)cn4ncc(C#N)c34)cn1)C2
InChIInChI=1S/C30H26F2N8O2S/c1-43(41,42)27-5-3-2-4-20(27)14-38-24-9-25(38)18-37(17-24)28-7-6-19(11-34-28)26-8-21(23-13-36-40(16-23)30(31)32)15-39-29(26)22(10-33)12-35-39/h2-8,11-13,15-16,24-25,30H,9,14,17-18H2,1H3
InChIKeyZGXBTHCRHFIKDG-UHFFFAOYSA-N
MW600.66 g/mol
LogP4.39
Rot. Bonds7

About 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(2-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile

6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(2-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 155776121) has the molecular formula C30H26F2N8O2S and a molecular weight of 600.66 g/mol. Its IUPAC name is 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(2-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(2-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
PubChem CID155776121
Molecular FormulaC30H26F2N8O2S
Molecular Weight600.66 g/mol
Exact Mass600.19
IUPAC Name6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(2-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCS(=O)(=O)c1ccccc1CN1C2CC1CN(c1ccc(-c3cc(-c4cnn(C(F)F)c4)cn4ncc(C#N)c34)cn1)C2
InChIInChI=1S/C30H26F2N8O2S/c1-43(41,42)27-5-3-2-4-20(27)14-38-24-9-25(38)18-37(17-24)28-7-6-19(11-34-28)26-8-21(23-13-36-40(16-23)30(31)32)15-39-29(26)22(10-33)12-35-39/h2-8,11-13,15-16,24-25,30H,9,14,17-18H2,1H3
InChIKeyZGXBTHCRHFIKDG-UHFFFAOYSA-N
XLogP4.39
TPSA112.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.66
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(2-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
The IUPAC name of 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(2-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 155776121) is 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(2-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(2-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
The canonical SMILES for 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(2-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile is CS(=O)(=O)c1ccccc1CN1C2CC1CN(c1ccc(-c3cc(-c4cnn(C(F)F)c4)cn4ncc(C#N)c34)cn1)C2.
What is the InChIKey of 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(2-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
The InChIKey is ZGXBTHCRHFIKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F2N8O2S/c1-43(41,42)27-5-3-2-4-20(27)14-38-24-9-25(38)18-37(17-24)28-7-6-19(11-34-28)26-8-21(23-13-36-40(16-23)30(31)32)15-39-29(26)22(10-33)12-35-39/h2-8,11-13,15-16,24-25,30H,9,14,17-18H2,1H3.
What are the key properties of 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(2-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(2-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 600.66 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(2-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 155776121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).