5-[[5-[4-(3,3-difluoropiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile;hydrochloride

C20H20ClF2N7O — CID 118294612

IUPAC5-[[5-[4-(3,3-difluoropiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile;hydrochloride
SMILESCOc1cc(C2CCNCC2(F)F)ccc1-c1cc(Nc2cnc(C#N)cn2)n[nH]1.Cl
InChIInChI=1S/C20H19F2N7O.ClH/c1-30-17-6-12(15-4-5-24-11-20(15,21)22)2-3-14(17)16-7-18(29-28-16)27-19-10-25-13(8-23)9-26-19;/h2-3,6-7,9-10,15,24H,4-5,11H2,1H3,(H2,26,27,28,29);1H
InChIKeyXYVYTPUZAPQXAQ-UHFFFAOYSA-N
MW447.88 g/mol
LogP3.62
Rot. Bonds5

About 5-[[5-[4-(3,3-difluoropiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile;hydrochloride

5-[[5-[4-(3,3-difluoropiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile;hydrochloride (PubChem CID 118294612) has the molecular formula C20H20ClF2N7O and a molecular weight of 447.88 g/mol. Its IUPAC name is 5-[[5-[4-(3,3-difluoropiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile;hydrochloride.

Molecular Properties

Compound Name5-[[5-[4-(3,3-difluoropiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile;hydrochloride
PubChem CID118294612
Molecular FormulaC20H20ClF2N7O
Molecular Weight447.88 g/mol
Exact Mass447.14
IUPAC Name5-[[5-[4-(3,3-difluoropiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile;hydrochloride
SMILESCOc1cc(C2CCNCC2(F)F)ccc1-c1cc(Nc2cnc(C#N)cn2)n[nH]1.Cl
InChIInChI=1S/C20H19F2N7O.ClH/c1-30-17-6-12(15-4-5-24-11-20(15,21)22)2-3-14(17)16-7-18(29-28-16)27-19-10-25-13(8-23)9-26-19;/h2-3,6-7,9-10,15,24H,4-5,11H2,1H3,(H2,26,27,28,29);1H
InChIKeyXYVYTPUZAPQXAQ-UHFFFAOYSA-N
XLogP3.62
TPSA111.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.88
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-[[5-[4-(3,3-difluoropiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[4-(3,3-difluoropiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile;hydrochloride?
The IUPAC name of 5-[[5-[4-(3,3-difluoropiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile;hydrochloride (CID 118294612) is 5-[[5-[4-(3,3-difluoropiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile;hydrochloride.
What is the SMILES notation for 5-[[5-[4-(3,3-difluoropiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile;hydrochloride?
The canonical SMILES for 5-[[5-[4-(3,3-difluoropiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile;hydrochloride is COc1cc(C2CCNCC2(F)F)ccc1-c1cc(Nc2cnc(C#N)cn2)n[nH]1.Cl.
What is the InChIKey of 5-[[5-[4-(3,3-difluoropiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile;hydrochloride?
The InChIKey is XYVYTPUZAPQXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N7O.ClH/c1-30-17-6-12(15-4-5-24-11-20(15,21)22)2-3-14(17)16-7-18(29-28-16)27-19-10-25-13(8-23)9-26-19;/h2-3,6-7,9-10,15,24H,4-5,11H2,1H3,(H2,26,27,28,29);1H.
What are the key properties of 5-[[5-[4-(3,3-difluoropiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile;hydrochloride?
5-[[5-[4-(3,3-difluoropiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile;hydrochloride has a molecular weight of 447.88 g/mol, XLogP of 3.62, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[4-(3,3-difluoropiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile;hydrochloride is sourced from PubChem (CID 118294612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).