3-chloro-4-iodo-N-(3-methoxypiperidin-4-yl)-5-methyl-1H-pyrrole-2-carboxamide

C12H17ClIN3O2 — CID 70868860

IUPAC3-chloro-4-iodo-N-(3-methoxypiperidin-4-yl)-5-methyl-1H-pyrrole-2-carboxamide
SMILESCOC1CNCCC1NC(=O)c1[nH]c(C)c(I)c1Cl
InChIInChI=1S/C12H17ClIN3O2/c1-6-10(14)9(13)11(16-6)12(18)17-7-3-4-15-5-8(7)19-2/h7-8,15-16H,3-5H2,1-2H3,(H,17,18)
InChIKeySMMMSBIVYQFZNL-UHFFFAOYSA-N
MW397.64 g/mol
LogP1.69
Rot. Bonds3

About 3-chloro-4-iodo-N-(3-methoxypiperidin-4-yl)-5-methyl-1H-pyrrole-2-carboxamide

3-chloro-4-iodo-N-(3-methoxypiperidin-4-yl)-5-methyl-1H-pyrrole-2-carboxamide (PubChem CID 70868860) has the molecular formula C12H17ClIN3O2 and a molecular weight of 397.64 g/mol. Its IUPAC name is 3-chloro-4-iodo-N-(3-methoxypiperidin-4-yl)-5-methyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name3-chloro-4-iodo-N-(3-methoxypiperidin-4-yl)-5-methyl-1H-pyrrole-2-carboxamide
PubChem CID70868860
Molecular FormulaC12H17ClIN3O2
Molecular Weight397.64 g/mol
Exact Mass397.01
IUPAC Name3-chloro-4-iodo-N-(3-methoxypiperidin-4-yl)-5-methyl-1H-pyrrole-2-carboxamide
SMILESCOC1CNCCC1NC(=O)c1[nH]c(C)c(I)c1Cl
InChIInChI=1S/C12H17ClIN3O2/c1-6-10(14)9(13)11(16-6)12(18)17-7-3-4-15-5-8(7)19-2/h7-8,15-16H,3-5H2,1-2H3,(H,17,18)
InChIKeySMMMSBIVYQFZNL-UHFFFAOYSA-N
XLogP1.69
TPSA66.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.64
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-iodo-N-(3-methoxypiperidin-4-yl)-5-methyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 3-chloro-4-iodo-N-(3-methoxypiperidin-4-yl)-5-methyl-1H-pyrrole-2-carboxamide (CID 70868860) is 3-chloro-4-iodo-N-(3-methoxypiperidin-4-yl)-5-methyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 3-chloro-4-iodo-N-(3-methoxypiperidin-4-yl)-5-methyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 3-chloro-4-iodo-N-(3-methoxypiperidin-4-yl)-5-methyl-1H-pyrrole-2-carboxamide is COC1CNCCC1NC(=O)c1[nH]c(C)c(I)c1Cl.
What is the InChIKey of 3-chloro-4-iodo-N-(3-methoxypiperidin-4-yl)-5-methyl-1H-pyrrole-2-carboxamide?
The InChIKey is SMMMSBIVYQFZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClIN3O2/c1-6-10(14)9(13)11(16-6)12(18)17-7-3-4-15-5-8(7)19-2/h7-8,15-16H,3-5H2,1-2H3,(H,17,18).
What are the key properties of 3-chloro-4-iodo-N-(3-methoxypiperidin-4-yl)-5-methyl-1H-pyrrole-2-carboxamide?
3-chloro-4-iodo-N-(3-methoxypiperidin-4-yl)-5-methyl-1H-pyrrole-2-carboxamide has a molecular weight of 397.64 g/mol, XLogP of 1.69, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-iodo-N-(3-methoxypiperidin-4-yl)-5-methyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 70868860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).