3-(difluoromethyl)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-(5-methylsulfonyl-2-pyridinyl)pyrazole-4-carbonitrile

C17H19F2N5O3S — CID 10223326

IUPAC3-(difluoromethyl)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-(5-methylsulfonyl-2-pyridinyl)pyrazole-4-carbonitrile
SMILESC[C@@H]1CN(c2c(C#N)c(C(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)C[C@H](C)O1
InChIInChI=1S/C17H19F2N5O3S/c1-10-8-23(9-11(2)27-10)17-13(6-20)15(16(18)19)22-24(17)14-5-4-12(7-21-14)28(3,25)26/h4-5,7,10-11,16H,8-9H2,1-3H3/t10-,11+
InChIKeyGRLVSXKWMZHINP-PHIMTYICSA-N
MW411.43 g/mol
LogP2.09
Rot. Bonds4

About 3-(difluoromethyl)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-(5-methylsulfonyl-2-pyridinyl)pyrazole-4-carbonitrile

3-(difluoromethyl)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-(5-methylsulfonyl-2-pyridinyl)pyrazole-4-carbonitrile (PubChem CID 10223326) has the molecular formula C17H19F2N5O3S and a molecular weight of 411.43 g/mol. Its IUPAC name is 3-(difluoromethyl)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-(5-methylsulfonyl-2-pyridinyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-(difluoromethyl)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-(5-methylsulfonyl-2-pyridinyl)pyrazole-4-carbonitrile
PubChem CID10223326
Molecular FormulaC17H19F2N5O3S
Molecular Weight411.43 g/mol
Exact Mass411.12
IUPAC Name3-(difluoromethyl)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-(5-methylsulfonyl-2-pyridinyl)pyrazole-4-carbonitrile
SMILESC[C@@H]1CN(c2c(C#N)c(C(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)C[C@H](C)O1
InChIInChI=1S/C17H19F2N5O3S/c1-10-8-23(9-11(2)27-10)17-13(6-20)15(16(18)19)22-24(17)14-5-4-12(7-21-14)28(3,25)26/h4-5,7,10-11,16H,8-9H2,1-3H3/t10-,11+
InChIKeyGRLVSXKWMZHINP-PHIMTYICSA-N
XLogP2.09
TPSA101.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-(difluoromethyl)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-(5-methylsulfonyl-2-pyridinyl)pyrazole-4-carbonitrile 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 3-(difluoromethyl)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-(5-methylsulfonyl-2-pyridinyl)pyrazole-4-carbonitrile?
The IUPAC name of 3-(difluoromethyl)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-(5-methylsulfonyl-2-pyridinyl)pyrazole-4-carbonitrile (CID 10223326) is 3-(difluoromethyl)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-(5-methylsulfonyl-2-pyridinyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 3-(difluoromethyl)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-(5-methylsulfonyl-2-pyridinyl)pyrazole-4-carbonitrile?
The canonical SMILES for 3-(difluoromethyl)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-(5-methylsulfonyl-2-pyridinyl)pyrazole-4-carbonitrile is C[C@@H]1CN(c2c(C#N)c(C(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)C[C@H](C)O1.
What is the InChIKey of 3-(difluoromethyl)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-(5-methylsulfonyl-2-pyridinyl)pyrazole-4-carbonitrile?
The InChIKey is GRLVSXKWMZHINP-PHIMTYICSA-N. The full InChI is InChI=1S/C17H19F2N5O3S/c1-10-8-23(9-11(2)27-10)17-13(6-20)15(16(18)19)22-24(17)14-5-4-12(7-21-14)28(3,25)26/h4-5,7,10-11,16H,8-9H2,1-3H3/t10-,11+.
What are the key properties of 3-(difluoromethyl)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-(5-methylsulfonyl-2-pyridinyl)pyrazole-4-carbonitrile?
3-(difluoromethyl)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-(5-methylsulfonyl-2-pyridinyl)pyrazole-4-carbonitrile has a molecular weight of 411.43 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-(5-methylsulfonyl-2-pyridinyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 10223326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).