3-bromo-4-chloro-N-[(3S,4R)-3-ethoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride

C13H20BrCl2N3O2 — CID 66677287

IUPAC3-bromo-4-chloro-N-[(3S,4R)-3-ethoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride
SMILESCCO[C@H]1CNCC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Br.Cl
InChIInChI=1S/C13H19BrClN3O2.ClH/c1-3-20-9-6-16-5-4-8(9)18-13(19)12-10(14)11(15)7(2)17-12;/h8-9,16-17H,3-6H2,1-2H3,(H,18,19);1H/t8-,9+;/m1./s1
InChIKeyGBHDKQOCDBJTGS-RJUBDTSPSA-N
MW401.13 g/mol
LogP2.66
Rot. Bonds4

About 3-bromo-4-chloro-N-[(3S,4R)-3-ethoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride

3-bromo-4-chloro-N-[(3S,4R)-3-ethoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride (PubChem CID 66677287) has the molecular formula C13H20BrCl2N3O2 and a molecular weight of 401.13 g/mol. Its IUPAC name is 3-bromo-4-chloro-N-[(3S,4R)-3-ethoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name3-bromo-4-chloro-N-[(3S,4R)-3-ethoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride
PubChem CID66677287
Molecular FormulaC13H20BrCl2N3O2
Molecular Weight401.13 g/mol
Exact Mass399.01
IUPAC Name3-bromo-4-chloro-N-[(3S,4R)-3-ethoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride
SMILESCCO[C@H]1CNCC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Br.Cl
InChIInChI=1S/C13H19BrClN3O2.ClH/c1-3-20-9-6-16-5-4-8(9)18-13(19)12-10(14)11(15)7(2)17-12;/h8-9,16-17H,3-6H2,1-2H3,(H,18,19);1H/t8-,9+;/m1./s1
InChIKeyGBHDKQOCDBJTGS-RJUBDTSPSA-N
XLogP2.66
TPSA66.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.13
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-chloro-N-[(3S,4R)-3-ethoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride?
The IUPAC name of 3-bromo-4-chloro-N-[(3S,4R)-3-ethoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride (CID 66677287) is 3-bromo-4-chloro-N-[(3S,4R)-3-ethoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride.
What is the SMILES notation for 3-bromo-4-chloro-N-[(3S,4R)-3-ethoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride?
The canonical SMILES for 3-bromo-4-chloro-N-[(3S,4R)-3-ethoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride is CCO[C@H]1CNCC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Br.Cl.
What is the InChIKey of 3-bromo-4-chloro-N-[(3S,4R)-3-ethoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride?
The InChIKey is GBHDKQOCDBJTGS-RJUBDTSPSA-N. The full InChI is InChI=1S/C13H19BrClN3O2.ClH/c1-3-20-9-6-16-5-4-8(9)18-13(19)12-10(14)11(15)7(2)17-12;/h8-9,16-17H,3-6H2,1-2H3,(H,18,19);1H/t8-,9+;/m1./s1.
What are the key properties of 3-bromo-4-chloro-N-[(3S,4R)-3-ethoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride?
3-bromo-4-chloro-N-[(3S,4R)-3-ethoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride has a molecular weight of 401.13 g/mol, XLogP of 2.66, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-chloro-N-[(3S,4R)-3-ethoxypiperidin-4-yl]-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride is sourced from PubChem (CID 66677287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).