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

C29H25F2N9O2S — CID 155576272

IUPAC6-[1-(difluoromethyl)pyrazol-4-yl]-4-[5-[6-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCS(=O)(=O)c1ccc(CN2C3CC2CN(c2cnc(-c4cc(-c5cnn(C(F)F)c5)cn5ncc(C#N)c45)cn2)C3)cc1
InChIInChI=1S/C29H25F2N9O2S/c1-43(41,42)24-4-2-18(3-5-24)13-38-22-7-23(38)17-37(16-22)27-12-33-26(11-34-27)25-6-19(21-10-36-40(15-21)29(30)31)14-39-28(25)20(8-32)9-35-39/h2-6,9-12,14-15,22-23,29H,7,13,16-17H2,1H3
InChIKeyTVRRPLRYQLJYMR-UHFFFAOYSA-N
MW601.64 g/mol
LogP3.79
Rot. Bonds7

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

6-[1-(difluoromethyl)pyrazol-4-yl]-4-[5-[6-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 155576272) has the molecular formula C29H25F2N9O2S and a molecular weight of 601.64 g/mol. Its IUPAC name is 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[5-[6-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[1-(difluoromethyl)pyrazol-4-yl]-4-[5-[6-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile
PubChem CID155576272
Molecular FormulaC29H25F2N9O2S
Molecular Weight601.64 g/mol
Exact Mass601.18
IUPAC Name6-[1-(difluoromethyl)pyrazol-4-yl]-4-[5-[6-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCS(=O)(=O)c1ccc(CN2C3CC2CN(c2cnc(-c4cc(-c5cnn(C(F)F)c5)cn5ncc(C#N)c45)cn2)C3)cc1
InChIInChI=1S/C29H25F2N9O2S/c1-43(41,42)24-4-2-18(3-5-24)13-38-22-7-23(38)17-37(16-22)27-12-33-26(11-34-27)25-6-19(21-10-36-40(15-21)29(30)31)14-39-28(25)20(8-32)9-35-39/h2-6,9-12,14-15,22-23,29H,7,13,16-17H2,1H3
InChIKeyTVRRPLRYQLJYMR-UHFFFAOYSA-N
XLogP3.79
TPSA125.31 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.64
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[5-[6-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
The IUPAC name of 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[5-[6-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 155576272) is 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[5-[6-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[5-[6-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
The canonical SMILES for 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[5-[6-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile is CS(=O)(=O)c1ccc(CN2C3CC2CN(c2cnc(-c4cc(-c5cnn(C(F)F)c5)cn5ncc(C#N)c45)cn2)C3)cc1.
What is the InChIKey of 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[5-[6-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
The InChIKey is TVRRPLRYQLJYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F2N9O2S/c1-43(41,42)24-4-2-18(3-5-24)13-38-22-7-23(38)17-37(16-22)27-12-33-26(11-34-27)25-6-19(21-10-36-40(15-21)29(30)31)14-39-28(25)20(8-32)9-35-39/h2-6,9-12,14-15,22-23,29H,7,13,16-17H2,1H3.
What are the key properties of 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[5-[6-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
6-[1-(difluoromethyl)pyrazol-4-yl]-4-[5-[6-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 601.64 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[5-[6-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrazin-2-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 155576272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).