4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-5-(pyridin-2-ylmethoxy)pyrazol-1-yl]benzonitrile

C22H22N6O2 — CID 122629343

IUPAC4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-5-(pyridin-2-ylmethoxy)pyrazol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2nc(C(=O)N3CCC[C@@H](N)C3)cc2OCc2ccccn2)cc1
InChIInChI=1S/C22H22N6O2/c23-13-16-6-8-19(9-7-16)28-21(30-15-18-5-1-2-10-25-18)12-20(26-28)22(29)27-11-3-4-17(24)14-27/h1-2,5-10,12,17H,3-4,11,14-15,24H2/t17-/m1/s1
InChIKeyCFBCSWPEJOEMIS-QGZVFWFLSA-N
MW402.46 g/mol
LogP2.28
Rot. Bonds5

About 4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-5-(pyridin-2-ylmethoxy)pyrazol-1-yl]benzonitrile

4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-5-(pyridin-2-ylmethoxy)pyrazol-1-yl]benzonitrile (PubChem CID 122629343) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-5-(pyridin-2-ylmethoxy)pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-5-(pyridin-2-ylmethoxy)pyrazol-1-yl]benzonitrile
PubChem CID122629343
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Name4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-5-(pyridin-2-ylmethoxy)pyrazol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2nc(C(=O)N3CCC[C@@H](N)C3)cc2OCc2ccccn2)cc1
InChIInChI=1S/C22H22N6O2/c23-13-16-6-8-19(9-7-16)28-21(30-15-18-5-1-2-10-25-18)12-20(26-28)22(29)27-11-3-4-17(24)14-27/h1-2,5-10,12,17H,3-4,11,14-15,24H2/t17-/m1/s1
InChIKeyCFBCSWPEJOEMIS-QGZVFWFLSA-N
XLogP2.28
TPSA110.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

US11180484, Example 8
CID 139301847
(7R)-2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-methyl-5-(2-methylphenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 122190394
(7R)-2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-methyl-5-(3-methylphenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 122190395
(7R)-2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-methyl-5-(4-methylphenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 122190396
(7R)-2-[(5-chloro-2-pyridinyl)oxymethyl]-7-methyl-5-(4-methylphenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 122190414
2-[(7R)-2-[(5-chloro-2-pyridinyl)oxymethyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]benzonitrile
CID 122190418
3-[(7R)-2-[(5-chloro-2-pyridinyl)oxymethyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]benzonitrile
CID 122190419
4-[(7R)-2-[(5-chloro-2-pyridinyl)oxymethyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]benzonitrile
CID 122190420
2-[3-[(3R)-3-aminopiperidine-1-carbonyl]-1-(4-cyanophenyl)pyrazol-5-yl]oxy-N,N-dimethylacetamide
CID 137637077
4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-5-(2-morpholin-4-yl-2-oxoethoxy)pyrazol-1-yl]benzonitrile
CID 137641137
4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-5-(3-hydroxy-3-methylbutoxy)pyrazol-1-yl]benzonitrile
CID 137643664
4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-5-[(1-methyl-1,2,4-triazol-3-yl)methoxy]pyrazol-1-yl]benzonitrile
CID 137648716

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-5-(pyridin-2-ylmethoxy)pyrazol-1-yl]benzonitrile?
The IUPAC name of 4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-5-(pyridin-2-ylmethoxy)pyrazol-1-yl]benzonitrile (CID 122629343) is 4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-5-(pyridin-2-ylmethoxy)pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-5-(pyridin-2-ylmethoxy)pyrazol-1-yl]benzonitrile?
The canonical SMILES for 4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-5-(pyridin-2-ylmethoxy)pyrazol-1-yl]benzonitrile is N#Cc1ccc(-n2nc(C(=O)N3CCC[C@@H](N)C3)cc2OCc2ccccn2)cc1.
What is the InChIKey of 4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-5-(pyridin-2-ylmethoxy)pyrazol-1-yl]benzonitrile?
The InChIKey is CFBCSWPEJOEMIS-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H22N6O2/c23-13-16-6-8-19(9-7-16)28-21(30-15-18-5-1-2-10-25-18)12-20(26-28)22(29)27-11-3-4-17(24)14-27/h1-2,5-10,12,17H,3-4,11,14-15,24H2/t17-/m1/s1.
What are the key properties of 4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-5-(pyridin-2-ylmethoxy)pyrazol-1-yl]benzonitrile?
4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-5-(pyridin-2-ylmethoxy)pyrazol-1-yl]benzonitrile has a molecular weight of 402.46 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-5-(pyridin-2-ylmethoxy)pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 122629343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).