N-(5-chloro-4-methoxy-2-pyridinyl)-2-[4-(1-cyano-3,6-dihydro-2H-pyridin-5-yl)-3-methoxyphenyl]acetamide

C21H21ClN4O3 — CID 170715672

IUPACN-(5-chloro-4-methoxy-2-pyridinyl)-2-[4-(1-cyano-3,6-dihydro-2H-pyridin-5-yl)-3-methoxyphenyl]acetamide
SMILESCOc1cc(NC(=O)Cc2ccc(C3=CCCN(C#N)C3)c(OC)c2)ncc1Cl
InChIInChI=1S/C21H21ClN4O3/c1-28-18-8-14(5-6-16(18)15-4-3-7-26(12-15)13-23)9-21(27)25-20-10-19(29-2)17(22)11-24-20/h4-6,8,10-11H,3,7,9,12H2,1-2H3,(H,24,25,27)
InChIKeyNLTDJHFMBQRRGI-UHFFFAOYSA-N
MW412.88 g/mol
LogP3.50
Rot. Bonds6

About N-(5-chloro-4-methoxy-2-pyridinyl)-2-[4-(1-cyano-3,6-dihydro-2H-pyridin-5-yl)-3-methoxyphenyl]acetamide

N-(5-chloro-4-methoxy-2-pyridinyl)-2-[4-(1-cyano-3,6-dihydro-2H-pyridin-5-yl)-3-methoxyphenyl]acetamide (PubChem CID 170715672) has the molecular formula C21H21ClN4O3 and a molecular weight of 412.88 g/mol. Its IUPAC name is N-(5-chloro-4-methoxy-2-pyridinyl)-2-[4-(1-cyano-3,6-dihydro-2H-pyridin-5-yl)-3-methoxyphenyl]acetamide.

Molecular Properties

Compound NameN-(5-chloro-4-methoxy-2-pyridinyl)-2-[4-(1-cyano-3,6-dihydro-2H-pyridin-5-yl)-3-methoxyphenyl]acetamide
PubChem CID170715672
Molecular FormulaC21H21ClN4O3
Molecular Weight412.88 g/mol
Exact Mass412.13
IUPAC NameN-(5-chloro-4-methoxy-2-pyridinyl)-2-[4-(1-cyano-3,6-dihydro-2H-pyridin-5-yl)-3-methoxyphenyl]acetamide
SMILESCOc1cc(NC(=O)Cc2ccc(C3=CCCN(C#N)C3)c(OC)c2)ncc1Cl
InChIInChI=1S/C21H21ClN4O3/c1-28-18-8-14(5-6-16(18)15-4-3-7-26(12-15)13-23)9-21(27)25-20-10-19(29-2)17(22)11-24-20/h4-6,8,10-11H,3,7,9,12H2,1-2H3,(H,24,25,27)
InChIKeyNLTDJHFMBQRRGI-UHFFFAOYSA-N
XLogP3.50
TPSA87.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 5-[5-[2-[(5-chloro-4-methoxy-2-pyridinyl)amino]-2-oxoethyl]-3-methoxy-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170715780
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
[5-chloro-2-[[2-[6-(1-cyanopiperidin-4-yl)-3-pyridinyl]acetyl]amino]-4-pyridinyl] N,N-dimethylcarbamate
CID 170715460
N-(5-chloro-4-methoxy-2-pyridinyl)-2-(5-methoxy-6-methyl-3-pyridinyl)acetamide;ethane
CID 170715575
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
tert-butyl 3-[5-[2-[(5-chloro-4-methoxy-2-pyridinyl)amino]-2-oxoethyl]-2-pyridinyl]piperidine-1-carboxylate
CID 170715645
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-[(3-methyl-1,3-oxathiolan-3-yl)oxy]-2-pyridinyl]-2-[6-(1-cyanopiperidin-3-yl)-3-pyridinyl]acetamide
CID 170715533
N-[5-(3-cyanoanilino)-2-pyridinyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 113037183
2-(3,4-dimethoxyphenyl)-N-[5-(4-methylpiperidin-1-yl)-2-pyridinyl]acetamide
CID 113024851
N-[6-(2-chloroanilino)-3-pyridinyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 113018440
N-[6-(azepan-1-yl)-3-pyridinyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 113015910

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-4-methoxy-2-pyridinyl)-2-[4-(1-cyano-3,6-dihydro-2H-pyridin-5-yl)-3-methoxyphenyl]acetamide?
The IUPAC name of N-(5-chloro-4-methoxy-2-pyridinyl)-2-[4-(1-cyano-3,6-dihydro-2H-pyridin-5-yl)-3-methoxyphenyl]acetamide (CID 170715672) is N-(5-chloro-4-methoxy-2-pyridinyl)-2-[4-(1-cyano-3,6-dihydro-2H-pyridin-5-yl)-3-methoxyphenyl]acetamide.
What is the SMILES notation for N-(5-chloro-4-methoxy-2-pyridinyl)-2-[4-(1-cyano-3,6-dihydro-2H-pyridin-5-yl)-3-methoxyphenyl]acetamide?
The canonical SMILES for N-(5-chloro-4-methoxy-2-pyridinyl)-2-[4-(1-cyano-3,6-dihydro-2H-pyridin-5-yl)-3-methoxyphenyl]acetamide is COc1cc(NC(=O)Cc2ccc(C3=CCCN(C#N)C3)c(OC)c2)ncc1Cl.
What is the InChIKey of N-(5-chloro-4-methoxy-2-pyridinyl)-2-[4-(1-cyano-3,6-dihydro-2H-pyridin-5-yl)-3-methoxyphenyl]acetamide?
The InChIKey is NLTDJHFMBQRRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3/c1-28-18-8-14(5-6-16(18)15-4-3-7-26(12-15)13-23)9-21(27)25-20-10-19(29-2)17(22)11-24-20/h4-6,8,10-11H,3,7,9,12H2,1-2H3,(H,24,25,27).
What are the key properties of N-(5-chloro-4-methoxy-2-pyridinyl)-2-[4-(1-cyano-3,6-dihydro-2H-pyridin-5-yl)-3-methoxyphenyl]acetamide?
N-(5-chloro-4-methoxy-2-pyridinyl)-2-[4-(1-cyano-3,6-dihydro-2H-pyridin-5-yl)-3-methoxyphenyl]acetamide has a molecular weight of 412.88 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-4-methoxy-2-pyridinyl)-2-[4-(1-cyano-3,6-dihydro-2H-pyridin-5-yl)-3-methoxyphenyl]acetamide is sourced from PubChem (CID 170715672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).