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

C59H48F5N17O4S — CID 167675334

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

6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(4-nitrophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;4-[6-[6-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[1-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 167675334) has the molecular formula C59H48F5N17O4S and a molecular weight of 1186.20 g/mol. Its IUPAC name is 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(4-nitrophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;4-[6-[6-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[1-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(4-nitrophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;4-[6-[6-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[1-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile
• PubChem CID: 167675334
• Molecular Formula: C59H48F5N17O4S
• Molecular Weight: 1186.20 g/mol
• Exact Mass: 1185.37
• IUPAC Name: 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(4-nitrophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;4-[6-[6-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[1-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile
• SMILES: CS(=O)(=O)c1ccc(CN2C3CC2CN(c2ccc(-c4cc(-c5cnn(C(F)(F)F)c5)cn5ncc(C#N)c45)cn2)C3)cc1.N#Cc1cnn2cc(-c3cnn(C(F)F)c3)cc(-c3ccc(N4CC5CC(C4)N5Cc4ccc([N+](=O)[O-])cc4)nc3)c12
• InChI: InChI=1S/C30H25F3N8O2S.C29H23F2N9O2/c1-44(42,43)26-5-2-19(3-6-26)14-39-24-9-25(39)18-38(17-24)28-7-4-20(11-35-28)27-8-21(15-40-29(27)22(10-34)12-36-40)23-13-37-41(16-23)30(31,32)33;30-29(31)39-15-22(12-35-39)20-7-26(28-21(9-32)11-34-38(28)14-20)19-3-6-27(33-10-19)36-16-24-8-25(17-36)37(24)13-18-1-4-23(5-2-18)40(41)42/h2-8,11-13,15-16,24-25H,9,14,17-18H2,1H3;1-7,10-12,14-15,24-25,29H,8,13,16-17H2
• InChIKey: USMPEKUZCXDEBA-UHFFFAOYSA-N
• XLogP: 9.37
• TPSA: 233.84 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1186.20
LogP ≤ 5	9.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(4-nitrophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;4-[6-[6-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[1-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile?

The IUPAC name of 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(4-nitrophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;4-[6-[6-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[1-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 167675334) is 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(4-nitrophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;4-[6-[6-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[1-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(4-nitrophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;4-[6-[6-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[1-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile?

The canonical SMILES for 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(4-nitrophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;4-[6-[6-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[1-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile is CS(=O)(=O)c1ccc(CN2C3CC2CN(c2ccc(-c4cc(-c5cnn(C(F)(F)F)c5)cn5ncc(C#N)c45)cn2)C3)cc1.N#Cc1cnn2cc(-c3cnn(C(F)F)c3)cc(-c3ccc(N4CC5CC(C4)N5Cc4ccc([N+](=O)[O-])cc4)nc3)c12.

What is the InChIKey of 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(4-nitrophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;4-[6-[6-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[1-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile?

The InChIKey is USMPEKUZCXDEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N8O2S.C29H23F2N9O2/c1-44(42,43)26-5-2-19(3-6-26)14-39-24-9-25(39)18-38(17-24)28-7-4-20(11-35-28)27-8-21(15-40-29(27)22(10-34)12-36-40)23-13-37-41(16-23)30(31,32)33;30-29(31)39-15-22(12-35-39)20-7-26(28-21(9-32)11-34-38(28)14-20)19-3-6-27(33-10-19)36-16-24-8-25(17-36)37(24)13-18-1-4-23(5-2-18)40(41)42/h2-8,11-13,15-16,24-25H,9,14,17-18H2,1H3;1-7,10-12,14-15,24-25,29H,8,13,16-17H2.

What are the key properties of 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(4-nitrophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;4-[6-[6-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[1-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile?

6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(4-nitrophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;4-[6-[6-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[1-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 1186.20 g/mol, XLogP of 9.37, 13 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-[(4-nitrophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile;4-[6-[6-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[1-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 167675334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).