[5-chloro-2-[[2-[6-(1-cyanopiperidin-4-yl)-3-pyridinyl]acetyl]amino]-4-pyridinyl] N,N-dimethylcarbamate

C21H23ClN6O3 — CID 170715460

IUPAC[5-chloro-2-[[2-[6-(1-cyanopiperidin-4-yl)-3-pyridinyl]acetyl]amino]-4-pyridinyl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1cc(NC(=O)Cc2ccc(C3CCN(C#N)CC3)nc2)ncc1Cl
InChIInChI=1S/C21H23ClN6O3/c1-27(2)21(30)31-18-10-19(25-12-16(18)22)26-20(29)9-14-3-4-17(24-11-14)15-5-7-28(13-23)8-6-15/h3-4,10-12,15H,5-9H2,1-2H3,(H,25,26,29)
InChIKeyWRXQWMBMQCMRTK-UHFFFAOYSA-N
MW442.91 g/mol
LogP3.03
Rot. Bonds5

About [5-chloro-2-[[2-[6-(1-cyanopiperidin-4-yl)-3-pyridinyl]acetyl]amino]-4-pyridinyl] N,N-dimethylcarbamate

[5-chloro-2-[[2-[6-(1-cyanopiperidin-4-yl)-3-pyridinyl]acetyl]amino]-4-pyridinyl] N,N-dimethylcarbamate (PubChem CID 170715460) has the molecular formula C21H23ClN6O3 and a molecular weight of 442.91 g/mol. Its IUPAC name is [5-chloro-2-[[2-[6-(1-cyanopiperidin-4-yl)-3-pyridinyl]acetyl]amino]-4-pyridinyl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[5-chloro-2-[[2-[6-(1-cyanopiperidin-4-yl)-3-pyridinyl]acetyl]amino]-4-pyridinyl] N,N-dimethylcarbamate
PubChem CID170715460
Molecular FormulaC21H23ClN6O3
Molecular Weight442.91 g/mol
Exact Mass442.15
IUPAC Name[5-chloro-2-[[2-[6-(1-cyanopiperidin-4-yl)-3-pyridinyl]acetyl]amino]-4-pyridinyl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1cc(NC(=O)Cc2ccc(C3CCN(C#N)CC3)nc2)ncc1Cl
InChIInChI=1S/C21H23ClN6O3/c1-27(2)21(30)31-18-10-19(25-12-16(18)22)26-20(29)9-14-3-4-17(24-11-14)15-5-7-28(13-23)8-6-15/h3-4,10-12,15H,5-9H2,1-2H3,(H,25,26,29)
InChIKeyWRXQWMBMQCMRTK-UHFFFAOYSA-N
XLogP3.03
TPSA111.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.91
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze [5-chloro-2-[[2-[6-(1-cyanopiperidin-4-yl)-3-pyridinyl]acetyl]amino]-4-pyridinyl] N,N-dimethylcarbamate with MolForge

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Launch Full Analysis

Related Compounds

N-[5-chloro-4-[(3-methyl-1,3-oxathiolan-3-yl)oxy]-2-pyridinyl]-2-[6-(1-cyanopiperidin-3-yl)-3-pyridinyl]acetamide
CID 170715533
tert-butyl 3-[5-[2-[(5-chloro-4-methoxy-2-pyridinyl)amino]-2-oxoethyl]-2-pyridinyl]piperidine-1-carboxylate
CID 170715645
N-[5-chloro-4-[(2S)-1-methoxypropan-2-yl]oxy-2-pyridinyl]-2-[6-(1-cyano-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]acetamide
CID 170715500
N-(5-chloro-4-methoxy-2-pyridinyl)-2-[4-(1-cyano-3,6-dihydro-2H-pyridin-5-yl)-3-methoxyphenyl]acetamide
CID 170715672
N-[5-chloro-4-(6,6-dimethylpiperidin-3-yl)oxy-2-pyridinyl]-2-[6-(1-cyano-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]acetamide
CID 170715577
(2S)-2-[[5-chloro-2-[[2-[6-(6-cyano-3-pyridinyl)-3-pyridinyl]acetyl]amino]-4-pyridinyl]oxy]-N-methylpropanamide
CID 170715450
tert-butyl 4-[5-[2-[[5-chloro-4-[1-(dimethylamino)propan-2-yloxy]-2-pyridinyl]amino]-2-oxoethyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170715530
tert-butyl 5-[5-[2-[(4-methoxy-5-methyl-2-pyridinyl)amino]-2-oxoethyl]-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 170715565
N-[5-chloro-4-(oxan-3-yloxy)-2-pyridinyl]-2-(6-chloro-3-pyridinyl)acetamide
CID 170715468
1-(6-cyclopropyl-3-pyridinyl)propan-2-one
CID 83827442
tert-butyl 4-[5-[2-[(5-chloro-4-methoxy-2-pyridinyl)amino]-2-oxoethyl]-2-pyridinyl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170715592
N-(5-chloro-4-methoxy-2-pyridinyl)-2-(5-methoxy-6-methyl-3-pyridinyl)acetamide;ethane
CID 170715575

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-[[2-[6-(1-cyanopiperidin-4-yl)-3-pyridinyl]acetyl]amino]-4-pyridinyl] N,N-dimethylcarbamate?
The IUPAC name of [5-chloro-2-[[2-[6-(1-cyanopiperidin-4-yl)-3-pyridinyl]acetyl]amino]-4-pyridinyl] N,N-dimethylcarbamate (CID 170715460) is [5-chloro-2-[[2-[6-(1-cyanopiperidin-4-yl)-3-pyridinyl]acetyl]amino]-4-pyridinyl] N,N-dimethylcarbamate.
What is the SMILES notation for [5-chloro-2-[[2-[6-(1-cyanopiperidin-4-yl)-3-pyridinyl]acetyl]amino]-4-pyridinyl] N,N-dimethylcarbamate?
The canonical SMILES for [5-chloro-2-[[2-[6-(1-cyanopiperidin-4-yl)-3-pyridinyl]acetyl]amino]-4-pyridinyl] N,N-dimethylcarbamate is CN(C)C(=O)Oc1cc(NC(=O)Cc2ccc(C3CCN(C#N)CC3)nc2)ncc1Cl.
What is the InChIKey of [5-chloro-2-[[2-[6-(1-cyanopiperidin-4-yl)-3-pyridinyl]acetyl]amino]-4-pyridinyl] N,N-dimethylcarbamate?
The InChIKey is WRXQWMBMQCMRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6O3/c1-27(2)21(30)31-18-10-19(25-12-16(18)22)26-20(29)9-14-3-4-17(24-11-14)15-5-7-28(13-23)8-6-15/h3-4,10-12,15H,5-9H2,1-2H3,(H,25,26,29).
What are the key properties of [5-chloro-2-[[2-[6-(1-cyanopiperidin-4-yl)-3-pyridinyl]acetyl]amino]-4-pyridinyl] N,N-dimethylcarbamate?
[5-chloro-2-[[2-[6-(1-cyanopiperidin-4-yl)-3-pyridinyl]acetyl]amino]-4-pyridinyl] N,N-dimethylcarbamate has a molecular weight of 442.91 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-[[2-[6-(1-cyanopiperidin-4-yl)-3-pyridinyl]acetyl]amino]-4-pyridinyl] N,N-dimethylcarbamate is sourced from PubChem (CID 170715460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).