4-[3-[[6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-yl]amino]-4-ethyl-1-methylpyrazol-5-yl]benzonitrile

C22H20F2N8 — CID 134440310

IUPAC4-[3-[[6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-yl]amino]-4-ethyl-1-methylpyrazol-5-yl]benzonitrile
SMILESCCc1c(Nc2cc(-n3nc(C)cc3C(F)F)ncn2)nn(C)c1-c1ccc(C#N)cc1
InChIInChI=1S/C22H20F2N8/c1-4-16-20(15-7-5-14(11-25)6-8-15)31(3)30-22(16)28-18-10-19(27-12-26-18)32-17(21(23)24)9-13(2)29-32/h5-10,12,21H,4H2,1-3H3,(H,26,27,28,30)
InChIKeyFPBMDZCXJLSLMV-UHFFFAOYSA-N
MW434.45 g/mol
LogP4.49
Rot. Bonds6

About 4-[3-[[6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-yl]amino]-4-ethyl-1-methylpyrazol-5-yl]benzonitrile

4-[3-[[6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-yl]amino]-4-ethyl-1-methylpyrazol-5-yl]benzonitrile (PubChem CID 134440310) has the molecular formula C22H20F2N8 and a molecular weight of 434.45 g/mol. Its IUPAC name is 4-[3-[[6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-yl]amino]-4-ethyl-1-methylpyrazol-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[[6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-yl]amino]-4-ethyl-1-methylpyrazol-5-yl]benzonitrile
PubChem CID134440310
Molecular FormulaC22H20F2N8
Molecular Weight434.45 g/mol
Exact Mass434.18
IUPAC Name4-[3-[[6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-yl]amino]-4-ethyl-1-methylpyrazol-5-yl]benzonitrile
SMILESCCc1c(Nc2cc(-n3nc(C)cc3C(F)F)ncn2)nn(C)c1-c1ccc(C#N)cc1
InChIInChI=1S/C22H20F2N8/c1-4-16-20(15-7-5-14(11-25)6-8-15)31(3)30-22(16)28-18-10-19(27-12-26-18)32-17(21(23)24)9-13(2)29-32/h5-10,12,21H,4H2,1-3H3,(H,26,27,28,30)
InChIKeyFPBMDZCXJLSLMV-UHFFFAOYSA-N
XLogP4.49
TPSA97.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-yl]amino]-4-ethyl-1-methylpyrazol-5-yl]benzonitrile?
The IUPAC name of 4-[3-[[6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-yl]amino]-4-ethyl-1-methylpyrazol-5-yl]benzonitrile (CID 134440310) is 4-[3-[[6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-yl]amino]-4-ethyl-1-methylpyrazol-5-yl]benzonitrile.
What is the SMILES notation for 4-[3-[[6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-yl]amino]-4-ethyl-1-methylpyrazol-5-yl]benzonitrile?
The canonical SMILES for 4-[3-[[6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-yl]amino]-4-ethyl-1-methylpyrazol-5-yl]benzonitrile is CCc1c(Nc2cc(-n3nc(C)cc3C(F)F)ncn2)nn(C)c1-c1ccc(C#N)cc1.
What is the InChIKey of 4-[3-[[6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-yl]amino]-4-ethyl-1-methylpyrazol-5-yl]benzonitrile?
The InChIKey is FPBMDZCXJLSLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N8/c1-4-16-20(15-7-5-14(11-25)6-8-15)31(3)30-22(16)28-18-10-19(27-12-26-18)32-17(21(23)24)9-13(2)29-32/h5-10,12,21H,4H2,1-3H3,(H,26,27,28,30).
What are the key properties of 4-[3-[[6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-yl]amino]-4-ethyl-1-methylpyrazol-5-yl]benzonitrile?
4-[3-[[6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-yl]amino]-4-ethyl-1-methylpyrazol-5-yl]benzonitrile has a molecular weight of 434.45 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-yl]amino]-4-ethyl-1-methylpyrazol-5-yl]benzonitrile is sourced from PubChem (CID 134440310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).