3-chloro-4-cyano-N-[(3S,4R)-3-methoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide

C13H17ClN4O2 — CID 59864727

IUPAC3-chloro-4-cyano-N-[(3S,4R)-3-methoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide
SMILESCO[C@H]1CNCC[C@H]1NC(=O)c1[nH]c(C)c(C#N)c1Cl
InChIInChI=1S/C13H17ClN4O2/c1-7-8(5-15)11(14)12(17-7)13(19)18-9-3-4-16-6-10(9)20-2/h9-10,16-17H,3-4,6H2,1-2H3,(H,18,19)/t9-,10+/m1/s1
InChIKeyOGXHXFNLWUPLHB-ZJUUUORDSA-N
MW296.76 g/mol
LogP0.95
Rot. Bonds3

About 3-chloro-4-cyano-N-[(3S,4R)-3-methoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide

3-chloro-4-cyano-N-[(3S,4R)-3-methoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide (PubChem CID 59864727) has the molecular formula C13H17ClN4O2 and a molecular weight of 296.76 g/mol. Its IUPAC name is 3-chloro-4-cyano-N-[(3S,4R)-3-methoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name3-chloro-4-cyano-N-[(3S,4R)-3-methoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide
PubChem CID59864727
Molecular FormulaC13H17ClN4O2
Molecular Weight296.76 g/mol
Exact Mass296.10
IUPAC Name3-chloro-4-cyano-N-[(3S,4R)-3-methoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide
SMILESCO[C@H]1CNCC[C@H]1NC(=O)c1[nH]c(C)c(C#N)c1Cl
InChIInChI=1S/C13H17ClN4O2/c1-7-8(5-15)11(14)12(17-7)13(19)18-9-3-4-16-6-10(9)20-2/h9-10,16-17H,3-4,6H2,1-2H3,(H,18,19)/t9-,10+/m1/s1
InChIKeyOGXHXFNLWUPLHB-ZJUUUORDSA-N
XLogP0.95
TPSA89.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.76
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-cyano-N-[(3S,4R)-3-methoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 3-chloro-4-cyano-N-[(3S,4R)-3-methoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide (CID 59864727) is 3-chloro-4-cyano-N-[(3S,4R)-3-methoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 3-chloro-4-cyano-N-[(3S,4R)-3-methoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 3-chloro-4-cyano-N-[(3S,4R)-3-methoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide is CO[C@H]1CNCC[C@H]1NC(=O)c1[nH]c(C)c(C#N)c1Cl.
What is the InChIKey of 3-chloro-4-cyano-N-[(3S,4R)-3-methoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide?
The InChIKey is OGXHXFNLWUPLHB-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H17ClN4O2/c1-7-8(5-15)11(14)12(17-7)13(19)18-9-3-4-16-6-10(9)20-2/h9-10,16-17H,3-4,6H2,1-2H3,(H,18,19)/t9-,10+/m1/s1.
What are the key properties of 3-chloro-4-cyano-N-[(3S,4R)-3-methoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide?
3-chloro-4-cyano-N-[(3S,4R)-3-methoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide has a molecular weight of 296.76 g/mol, XLogP of 0.95, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-cyano-N-[(3S,4R)-3-methoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 59864727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).