cis-(1S,3R)-3-[(2-cyano-1-hydroxyethyl)amino]-N-(4,5-dimethyl-2-pyridinyl)cyclohexane-1-carboxamide

C17H24N4O2 — CID 162730794

IUPACcis-(1S,3R)-3-[(2-cyano-1-hydroxyethyl)amino]-N-(4,5-dimethyl-2-pyridinyl)cyclohexane-1-carboxamide
SMILESCc1cnc(NC(=O)[C@H]2CCC[C@@H](NC(O)CC#N)C2)cc1C
InChIInChI=1S/C17H24N4O2/c1-11-8-15(19-10-12(11)2)21-17(23)13-4-3-5-14(9-13)20-16(22)6-7-18/h8,10,13-14,16,20,22H,3-6,9H2,1-2H3,(H,19,21,23)/t13-,14+,16?/m0/s1
InChIKeyODJDYYGBNWTWDK-NNKZFNQJSA-N
MW316.41 g/mol
LogP2.02
Rot. Bonds5

About cis-(1S,3R)-3-[(2-cyano-1-hydroxyethyl)amino]-N-(4,5-dimethyl-2-pyridinyl)cyclohexane-1-carboxamide

cis-(1S,3R)-3-[(2-cyano-1-hydroxyethyl)amino]-N-(4,5-dimethyl-2-pyridinyl)cyclohexane-1-carboxamide (PubChem CID 162730794) has the molecular formula C17H24N4O2 and a molecular weight of 316.41 g/mol. Its IUPAC name is cis-(1S,3R)-3-[(2-cyano-1-hydroxyethyl)amino]-N-(4,5-dimethyl-2-pyridinyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,3R)-3-[(2-cyano-1-hydroxyethyl)amino]-N-(4,5-dimethyl-2-pyridinyl)cyclohexane-1-carboxamide
PubChem CID162730794
Molecular FormulaC17H24N4O2
Molecular Weight316.41 g/mol
Exact Mass316.19
IUPAC Namecis-(1S,3R)-3-[(2-cyano-1-hydroxyethyl)amino]-N-(4,5-dimethyl-2-pyridinyl)cyclohexane-1-carboxamide
SMILESCc1cnc(NC(=O)[C@H]2CCC[C@@H](NC(O)CC#N)C2)cc1C
InChIInChI=1S/C17H24N4O2/c1-11-8-15(19-10-12(11)2)21-17(23)13-4-3-5-14(9-13)20-16(22)6-7-18/h8,10,13-14,16,20,22H,3-6,9H2,1-2H3,(H,19,21,23)/t13-,14+,16?/m0/s1
InChIKeyODJDYYGBNWTWDK-NNKZFNQJSA-N
XLogP2.02
TPSA98.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[4-methyl-5-(methylamino)-2-pyridinyl]cyclopropanecarboxamide
CID 167023085
N-(4-cyano-2,6-dimethylphenyl)cyclobutanecarboxamide
CID 155118620
N-[4-methyl-6-(propanoylamino)-3-pyridinyl]cyclopropanecarboxamide
CID 1452755
N-[6-(butanoylamino)-4-methyl-3-pyridinyl]cyclohexanecarboxamide
CID 1452762
N-[5-(6-cyano-5-fluoro-3-pyridinyl)pyrazin-2-yl]cyclobutanecarboxamide
CID 121271978
cis-(1S,3R)-3-(3-cyano-2-oxopropyl)-N-[4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-5-methyl-2-pyridinyl]cyclohexane-1-carboxamide
CID 167665423
(2S)-2-[[2-cyano-5-[5-(cyclobutanecarbonylamino)pyrazin-2-yl]-3-pyridinyl]amino]propanoic acid
CID 121271990
3-acetamido-N-[5-methyl-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)-2-pyridinyl]cyclohexane-1-carboxamide
CID 175470632
cis-(1S,3R)-3-(but-3-ynoylamino)-N-[4-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)-5-methyl-2-pyridinyl]cyclohexane-1-carboxamide
CID 170114221
N-[5-(2,6-dimethylanilino)-2-pyridinyl]cyclobutanecarboxamide
CID 113032282
3-[(4-methyl-5-nitro-2-pyridinyl)amino]-N-propan-2-ylcyclohexane-1-carboxamide
CID 133339717
N-[6-(3-bromo-4-methylanilino)-3-pyridinyl]cyclobutanecarboxamide
CID 113019263

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[(2-cyano-1-hydroxyethyl)amino]-N-(4,5-dimethyl-2-pyridinyl)cyclohexane-1-carboxamide?
The IUPAC name of cis-(1S,3R)-3-[(2-cyano-1-hydroxyethyl)amino]-N-(4,5-dimethyl-2-pyridinyl)cyclohexane-1-carboxamide (CID 162730794) is cis-(1S,3R)-3-[(2-cyano-1-hydroxyethyl)amino]-N-(4,5-dimethyl-2-pyridinyl)cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1S,3R)-3-[(2-cyano-1-hydroxyethyl)amino]-N-(4,5-dimethyl-2-pyridinyl)cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1S,3R)-3-[(2-cyano-1-hydroxyethyl)amino]-N-(4,5-dimethyl-2-pyridinyl)cyclohexane-1-carboxamide is Cc1cnc(NC(=O)[C@H]2CCC[C@@H](NC(O)CC#N)C2)cc1C.
What is the InChIKey of cis-(1S,3R)-3-[(2-cyano-1-hydroxyethyl)amino]-N-(4,5-dimethyl-2-pyridinyl)cyclohexane-1-carboxamide?
The InChIKey is ODJDYYGBNWTWDK-NNKZFNQJSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-11-8-15(19-10-12(11)2)21-17(23)13-4-3-5-14(9-13)20-16(22)6-7-18/h8,10,13-14,16,20,22H,3-6,9H2,1-2H3,(H,19,21,23)/t13-,14+,16?/m0/s1.
What are the key properties of cis-(1S,3R)-3-[(2-cyano-1-hydroxyethyl)amino]-N-(4,5-dimethyl-2-pyridinyl)cyclohexane-1-carboxamide?
cis-(1S,3R)-3-[(2-cyano-1-hydroxyethyl)amino]-N-(4,5-dimethyl-2-pyridinyl)cyclohexane-1-carboxamide has a molecular weight of 316.41 g/mol, XLogP of 2.02, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[(2-cyano-1-hydroxyethyl)amino]-N-(4,5-dimethyl-2-pyridinyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 162730794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).