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

C20H23ClF2N6O2 — CID 118523189

IUPAC3-[[1-[2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]propanenitrile
SMILESN#CCCNC1CCN(C(=O)Cn2cc(N)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C20H23ClF2N6O2/c21-13-2-3-17(31-20(22)23)15(10-13)19-16(25)11-29(27-19)12-18(30)28-8-4-14(5-9-28)26-7-1-6-24/h2-3,10-11,14,20,26H,1,4-5,7-9,12,25H2
InChIKeyRILSQOZHZBLKHY-UHFFFAOYSA-N
MW452.89 g/mol
LogP2.88
Rot. Bonds8

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

3-[[1-[2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]propanenitrile (PubChem CID 118523189) has the molecular formula C20H23ClF2N6O2 and a molecular weight of 452.89 g/mol. Its IUPAC name is 3-[[1-[2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]propanenitrile.

Molecular Properties

Compound Name3-[[1-[2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]propanenitrile
PubChem CID118523189
Molecular FormulaC20H23ClF2N6O2
Molecular Weight452.89 g/mol
Exact Mass452.15
IUPAC Name3-[[1-[2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]propanenitrile
SMILESN#CCCNC1CCN(C(=O)Cn2cc(N)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1
InChIInChI=1S/C20H23ClF2N6O2/c21-13-2-3-17(31-20(22)23)15(10-13)19-16(25)11-29(27-19)12-18(30)28-8-4-14(5-9-28)26-7-1-6-24/h2-3,10-11,14,20,26H,1,4-5,7-9,12,25H2
InChIKeyRILSQOZHZBLKHY-UHFFFAOYSA-N
XLogP2.88
TPSA109.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.89
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2Z)-N-[1-[1-(3-acetamidopropyl)piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]-3-amino-3-imino-2-(1H-pyrimidin-2-ylidene)propanamide
CID 137158490
2-(7-((2S,5R)-4-(1-(2-(difluoromethoxy)-4-fluorophenyl)ethyl)-2,5-dimethylpiperazin-1-yl)-4-methyl-5-oxo-4,5-dihydro-2H-pyrazolo[4,3-b]pyridin-2-yl)acetonitrile
CID 171480392
2-(7-((2S,5R)-2,5-diethyl-4-(1-(2-(trifluoromethoxy)phenyl)ethyl)piperazin-1-yl)-4-methyl-5-oxo-4,5-dihydro-2H-pyrazolo[4,3-b]pyridin-2-yl)acetonitrile
CID 172636883
2-(7-((2S,5R)-4-(1-(2-(difluoromethoxy)-4-fluorophenyl)ethyl)-2,5-diethylpiperazin-1-yl)-4-methyl-5-oxo-4,5-dihydro-2H-pyrazolo[4,3-b]pyridin-2-yl)acetonitrile
CID 172636971
2-[7-[(2S,5R)-4-[(1R)-1-[2-(difluoromethoxy)-4-fluorophenyl]ethyl]-2,5-diethylpiperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
CID 172636972
1-(4-Acetylpiperazin-1-yl)-2-[4-(5-chloro-2-methoxyphenyl)triazol-1-yl]ethanone
CID 136559262
N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]-2-[(3,5-difluorophenyl)methylamino]acetamide
CID 24815150
N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]-2-[(3-fluorophenyl)methylamino]acetamide
CID 24815227
N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 24815228
N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]-2-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]acetamide
CID 24815229
N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]-2-[(4-fluorophenyl)methylamino]acetamide
CID 24815232
N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]-2-[(2,4-difluorophenyl)methylamino]acetamide
CID 24815315

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]amino]propanenitrile?
The IUPAC name of 3-[[1-[2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]propanenitrile (CID 118523189) is 3-[[1-[2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]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]amino]propanenitrile?
The canonical SMILES for 3-[[1-[2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]propanenitrile is N#CCCNC1CCN(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]amino]propanenitrile?
The InChIKey is RILSQOZHZBLKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClF2N6O2/c21-13-2-3-17(31-20(22)23)15(10-13)19-16(25)11-29(27-19)12-18(30)28-8-4-14(5-9-28)26-7-1-6-24/h2-3,10-11,14,20,26H,1,4-5,7-9,12,25H2.
What are the key properties of 3-[[1-[2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]propanenitrile?
3-[[1-[2-[4-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]acetyl]piperidin-4-yl]amino]propanenitrile has a molecular weight of 452.89 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 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]amino]propanenitrile is sourced from PubChem (CID 118523189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).