4-(3-chloro-4-pyridinyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]-3-methoxybenzamide

C18H17ClN4O2 — CID 122590639

IUPAC4-(3-chloro-4-pyridinyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]-3-methoxybenzamide
SMILESCOc1cc(C(=O)N[C@@H]2CCN(C#N)C2)ccc1-c1ccncc1Cl
InChIInChI=1S/C18H17ClN4O2/c1-25-17-8-12(18(24)22-13-5-7-23(10-13)11-20)2-3-15(17)14-4-6-21-9-16(14)19/h2-4,6,8-9,13H,5,7,10H2,1H3,(H,22,24)/t13-/m1/s1
InChIKeyYOHLXLXTZIRRQL-CYBMUJFWSA-N
MW356.81 g/mol
LogP2.70
Rot. Bonds4

About 4-(3-chloro-4-pyridinyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]-3-methoxybenzamide

4-(3-chloro-4-pyridinyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]-3-methoxybenzamide (PubChem CID 122590639) has the molecular formula C18H17ClN4O2 and a molecular weight of 356.81 g/mol. Its IUPAC name is 4-(3-chloro-4-pyridinyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]-3-methoxybenzamide.

Molecular Properties

Compound Name4-(3-chloro-4-pyridinyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]-3-methoxybenzamide
PubChem CID122590639
Molecular FormulaC18H17ClN4O2
Molecular Weight356.81 g/mol
Exact Mass356.10
IUPAC Name4-(3-chloro-4-pyridinyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]-3-methoxybenzamide
SMILESCOc1cc(C(=O)N[C@@H]2CCN(C#N)C2)ccc1-c1ccncc1Cl
InChIInChI=1S/C18H17ClN4O2/c1-25-17-8-12(18(24)22-13-5-7-23(10-13)11-20)2-3-15(17)14-4-6-21-9-16(14)19/h2-4,6,8-9,13H,5,7,10H2,1H3,(H,22,24)/t13-/m1/s1
InChIKeyYOHLXLXTZIRRQL-CYBMUJFWSA-N
XLogP2.70
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ROCK inhibitor-2
CID 51003130
4-(2-chloro-4-pyridinyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide
CID 87481281
3''-Methoxy-biphenyl-4-carboxylic acid (1-methyl-4-pyridin-3-yl-butyl)-amide
CID 14570083
[4-(2-chloro-3-pyridinyl)-3-methoxyphenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 46890055
N-[4-[[2-(5-chloro-2-methoxyphenyl)cyclopropyl]methyl-propylamino]butyl]-4-pyridin-2-ylbenzamide;hydrochloride
CID 155525357
N-[(1R)-1-(3-methoxyphenyl)-3-pyrrolidin-1-ylpropyl]-4-pyridin-4-ylbenzamide
CID 155565976
4-chloro-N-[(1R)-1-[4-(3-fluoro-2-methoxy-4-pyridinyl)cyclohexyl]propyl]benzamide
CID 164618143
4-chloro-N-[(1R)-1-[4-(2-methoxy-3-pyridinyl)cyclohexyl]propyl]benzamide
CID 164622087
4-chloro-N-[(1R)-1-[4-(2-methoxy-3-methyl-4-pyridinyl)cyclohexyl]propyl]benzamide
CID 164625153
N-[2-amino-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-ylbenzamide
CID 49830482
N-[1-(3-methoxyphenyl)ethyl]-4-(3-methyl-4-pyridinyl)benzamide
CID 49830483
N-[1-(3-methoxyphenyl)ethyl]-4-(pyridin-4-yl)benzamide
CID 49830489

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-pyridinyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]-3-methoxybenzamide?
The IUPAC name of 4-(3-chloro-4-pyridinyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]-3-methoxybenzamide (CID 122590639) is 4-(3-chloro-4-pyridinyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]-3-methoxybenzamide.
What is the SMILES notation for 4-(3-chloro-4-pyridinyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]-3-methoxybenzamide?
The canonical SMILES for 4-(3-chloro-4-pyridinyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]-3-methoxybenzamide is COc1cc(C(=O)N[C@@H]2CCN(C#N)C2)ccc1-c1ccncc1Cl.
What is the InChIKey of 4-(3-chloro-4-pyridinyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]-3-methoxybenzamide?
The InChIKey is YOHLXLXTZIRRQL-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H17ClN4O2/c1-25-17-8-12(18(24)22-13-5-7-23(10-13)11-20)2-3-15(17)14-4-6-21-9-16(14)19/h2-4,6,8-9,13H,5,7,10H2,1H3,(H,22,24)/t13-/m1/s1.
What are the key properties of 4-(3-chloro-4-pyridinyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]-3-methoxybenzamide?
4-(3-chloro-4-pyridinyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]-3-methoxybenzamide has a molecular weight of 356.81 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-pyridinyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]-3-methoxybenzamide is sourced from PubChem (CID 122590639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).