3-[[1-[2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]acetyl]piperidin-4-yl]-methylamino]propanenitrile

C21H25ClF2N6O2 — CID 118522755

IUPAC3-[[1-[2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]acetyl]piperidin-4-yl]-methylamino]propanenitrile
SMILESCN(CCC#N)C1CCN(C(=O)Cn2cc(N)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C21H25ClF2N6O2/c1-28(8-2-7-25)15-5-9-29(10-6-15)19(31)13-30-12-17(26)20(27-30)16-11-14(22)3-4-18(16)32-21(23)24/h3-4,11-12,15,21H,2,5-6,8-10,13,26H2,1H3
InChIKeySSBWNTAZRGMJHA-UHFFFAOYSA-N
MW466.92 g/mol
LogP3.22
Rot. Bonds8

About 3-[[1-[2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]acetyl]piperidin-4-yl]-methylamino]propanenitrile

3-[[1-[2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]acetyl]piperidin-4-yl]-methylamino]propanenitrile (PubChem CID 118522755) has the molecular formula C21H25ClF2N6O2 and a molecular weight of 466.92 g/mol. Its IUPAC name is 3-[[1-[2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]acetyl]piperidin-4-yl]-methylamino]propanenitrile.

Molecular Properties

Compound Name3-[[1-[2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]acetyl]piperidin-4-yl]-methylamino]propanenitrile
PubChem CID118522755
Molecular FormulaC21H25ClF2N6O2
Molecular Weight466.92 g/mol
Exact Mass466.17
IUPAC Name3-[[1-[2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]acetyl]piperidin-4-yl]-methylamino]propanenitrile
SMILESCN(CCC#N)C1CCN(C(=O)Cn2cc(N)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C21H25ClF2N6O2/c1-28(8-2-7-25)15-5-9-29(10-6-15)19(31)13-30-12-17(26)20(27-30)16-11-14(22)3-4-18(16)32-21(23)24/h3-4,11-12,15,21H,2,5-6,8-10,13,26H2,1H3
InChIKeySSBWNTAZRGMJHA-UHFFFAOYSA-N
XLogP3.22
TPSA100.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.92
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]acetyl]piperidin-4-yl]-methylamino]propanenitrile?
The IUPAC name of 3-[[1-[2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]acetyl]piperidin-4-yl]-methylamino]propanenitrile (CID 118522755) is 3-[[1-[2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]acetyl]piperidin-4-yl]-methylamino]propanenitrile.
What is the SMILES notation for 3-[[1-[2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]acetyl]piperidin-4-yl]-methylamino]propanenitrile?
The canonical SMILES for 3-[[1-[2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]acetyl]piperidin-4-yl]-methylamino]propanenitrile is CN(CCC#N)C1CCN(C(=O)Cn2cc(N)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1.
What is the InChIKey of 3-[[1-[2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]acetyl]piperidin-4-yl]-methylamino]propanenitrile?
The InChIKey is SSBWNTAZRGMJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClF2N6O2/c1-28(8-2-7-25)15-5-9-29(10-6-15)19(31)13-30-12-17(26)20(27-30)16-11-14(22)3-4-18(16)32-21(23)24/h3-4,11-12,15,21H,2,5-6,8-10,13,26H2,1H3.
What are the key properties of 3-[[1-[2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]acetyl]piperidin-4-yl]-methylamino]propanenitrile?
3-[[1-[2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]acetyl]piperidin-4-yl]-methylamino]propanenitrile has a molecular weight of 466.92 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]acetyl]piperidin-4-yl]-methylamino]propanenitrile is sourced from PubChem (CID 118522755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).