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

C15H21ClN4O2 — CID 66707462

IUPAC4-chloro-3-cyano-5-methyl-N-[(3R,4R)-3-propoxypiperidin-4-yl]-1H-pyrrole-2-carboxamide
SMILESCCCO[C@@H]1CNCC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1C#N
InChIInChI=1S/C15H21ClN4O2/c1-3-6-22-12-8-18-5-4-11(12)20-15(21)14-10(7-17)13(16)9(2)19-14/h11-12,18-19H,3-6,8H2,1-2H3,(H,20,21)/t11-,12-/m1/s1
InChIKeyGEMAGCFSSISWQG-VXGBXAGGSA-N
MW324.81 g/mol
LogP1.74
Rot. Bonds5

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

4-chloro-3-cyano-5-methyl-N-[(3R,4R)-3-propoxypiperidin-4-yl]-1H-pyrrole-2-carboxamide (PubChem CID 66707462) has the molecular formula C15H21ClN4O2 and a molecular weight of 324.81 g/mol. Its IUPAC name is 4-chloro-3-cyano-5-methyl-N-[(3R,4R)-3-propoxypiperidin-4-yl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-chloro-3-cyano-5-methyl-N-[(3R,4R)-3-propoxypiperidin-4-yl]-1H-pyrrole-2-carboxamide
PubChem CID66707462
Molecular FormulaC15H21ClN4O2
Molecular Weight324.81 g/mol
Exact Mass324.14
IUPAC Name4-chloro-3-cyano-5-methyl-N-[(3R,4R)-3-propoxypiperidin-4-yl]-1H-pyrrole-2-carboxamide
SMILESCCCO[C@@H]1CNCC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1C#N
InChIInChI=1S/C15H21ClN4O2/c1-3-6-22-12-8-18-5-4-11(12)20-15(21)14-10(7-17)13(16)9(2)19-14/h11-12,18-19H,3-6,8H2,1-2H3,(H,20,21)/t11-,12-/m1/s1
InChIKeyGEMAGCFSSISWQG-VXGBXAGGSA-N
XLogP1.74
TPSA89.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-cyano-5-methyl-N-[(3R,4R)-3-propoxypiperidin-4-yl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-chloro-3-cyano-5-methyl-N-[(3R,4R)-3-propoxypiperidin-4-yl]-1H-pyrrole-2-carboxamide (CID 66707462) is 4-chloro-3-cyano-5-methyl-N-[(3R,4R)-3-propoxypiperidin-4-yl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-chloro-3-cyano-5-methyl-N-[(3R,4R)-3-propoxypiperidin-4-yl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-chloro-3-cyano-5-methyl-N-[(3R,4R)-3-propoxypiperidin-4-yl]-1H-pyrrole-2-carboxamide is CCCO[C@@H]1CNCC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1C#N.
What is the InChIKey of 4-chloro-3-cyano-5-methyl-N-[(3R,4R)-3-propoxypiperidin-4-yl]-1H-pyrrole-2-carboxamide?
The InChIKey is GEMAGCFSSISWQG-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H21ClN4O2/c1-3-6-22-12-8-18-5-4-11(12)20-15(21)14-10(7-17)13(16)9(2)19-14/h11-12,18-19H,3-6,8H2,1-2H3,(H,20,21)/t11-,12-/m1/s1.
What are the key properties of 4-chloro-3-cyano-5-methyl-N-[(3R,4R)-3-propoxypiperidin-4-yl]-1H-pyrrole-2-carboxamide?
4-chloro-3-cyano-5-methyl-N-[(3R,4R)-3-propoxypiperidin-4-yl]-1H-pyrrole-2-carboxamide has a molecular weight of 324.81 g/mol, XLogP of 1.74, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-cyano-5-methyl-N-[(3R,4R)-3-propoxypiperidin-4-yl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 66707462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).