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

C28H23F2N9S — CID 165152553

IUPAC6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-(6-methylsulfanyl-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCSc1ccc(N2C3CC2CN(c2ccc(-c4cc(-c5cnn(C(F)F)c5)cn5ncc(C#N)c45)cn2)C3)cn1
InChIInChI=1S/C28H23F2N9S/c1-40-26-5-3-21(12-33-26)39-22-7-23(39)16-36(15-22)25-4-2-17(9-32-25)24-6-18(20-11-35-38(14-20)28(29)30)13-37-27(24)19(8-31)10-34-37/h2-6,9-14,22-23,28H,7,15-16H2,1H3
InChIKeyOTPXGNLDOCXWGN-UHFFFAOYSA-N
MW555.62 g/mol
LogP5.11
Rot. Bonds6

About 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-(6-methylsulfanyl-3-pyridinyl)-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-(6-methylsulfanyl-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 165152553) has the molecular formula C28H23F2N9S and a molecular weight of 555.62 g/mol. Its IUPAC name is 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-(6-methylsulfanyl-3-pyridinyl)-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-(6-methylsulfanyl-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
PubChem CID165152553
Molecular FormulaC28H23F2N9S
Molecular Weight555.62 g/mol
Exact Mass555.18
IUPAC Name6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-(6-methylsulfanyl-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCSc1ccc(N2C3CC2CN(c2ccc(-c4cc(-c5cnn(C(F)F)c5)cn5ncc(C#N)c45)cn2)C3)cn1
InChIInChI=1S/C28H23F2N9S/c1-40-26-5-3-21(12-33-26)39-22-7-23(39)16-36(15-22)25-4-2-17(9-32-25)24-6-18(20-11-35-38(14-20)28(29)30)13-37-27(24)19(8-31)10-34-37/h2-6,9-14,22-23,28H,7,15-16H2,1H3
InChIKeyOTPXGNLDOCXWGN-UHFFFAOYSA-N
XLogP5.11
TPSA91.17 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.62
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-(6-methylsulfanyl-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]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-[6-[6-(6-methylsulfanyl-3-pyridinyl)-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-(6-methylsulfanyl-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 165152553) is 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-(6-methylsulfanyl-3-pyridinyl)-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-(6-methylsulfanyl-3-pyridinyl)-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-(6-methylsulfanyl-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile is CSc1ccc(N2C3CC2CN(c2ccc(-c4cc(-c5cnn(C(F)F)c5)cn5ncc(C#N)c45)cn2)C3)cn1.
What is the InChIKey of 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-(6-methylsulfanyl-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
The InChIKey is OTPXGNLDOCXWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F2N9S/c1-40-26-5-3-21(12-33-26)39-22-7-23(39)16-36(15-22)25-4-2-17(9-32-25)24-6-18(20-11-35-38(14-20)28(29)30)13-37-27(24)19(8-31)10-34-37/h2-6,9-14,22-23,28H,7,15-16H2,1H3.
What are the key properties of 6-[1-(difluoromethyl)pyrazol-4-yl]-4-[6-[6-(6-methylsulfanyl-3-pyridinyl)-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-(6-methylsulfanyl-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 555.62 g/mol, XLogP of 5.11, 6 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-(6-methylsulfanyl-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 165152553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).