4-bromo-N-[4-(dimethylamino)-2-methoxy-3-pyridinyl]-1-methylpyrrole-2-carboxamide

C14H17BrN4O2 — CID 60955985

IUPAC4-bromo-N-[4-(dimethylamino)-2-methoxy-3-pyridinyl]-1-methylpyrrole-2-carboxamide
SMILESCOc1nccc(N(C)C)c1NC(=O)c1cc(Br)cn1C
InChIInChI=1S/C14H17BrN4O2/c1-18(2)10-5-6-16-14(21-4)12(10)17-13(20)11-7-9(15)8-19(11)3/h5-8H,1-4H3,(H,17,20)
InChIKeyNXQOEOBXTOWMIY-UHFFFAOYSA-N
MW353.22 g/mol
LogP2.51
Rot. Bonds4

About 4-bromo-N-[4-(dimethylamino)-2-methoxy-3-pyridinyl]-1-methylpyrrole-2-carboxamide

4-bromo-N-[4-(dimethylamino)-2-methoxy-3-pyridinyl]-1-methylpyrrole-2-carboxamide (PubChem CID 60955985) has the molecular formula C14H17BrN4O2 and a molecular weight of 353.22 g/mol. Its IUPAC name is 4-bromo-N-[4-(dimethylamino)-2-methoxy-3-pyridinyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[4-(dimethylamino)-2-methoxy-3-pyridinyl]-1-methylpyrrole-2-carboxamide
PubChem CID60955985
Molecular FormulaC14H17BrN4O2
Molecular Weight353.22 g/mol
Exact Mass352.05
IUPAC Name4-bromo-N-[4-(dimethylamino)-2-methoxy-3-pyridinyl]-1-methylpyrrole-2-carboxamide
SMILESCOc1nccc(N(C)C)c1NC(=O)c1cc(Br)cn1C
InChIInChI=1S/C14H17BrN4O2/c1-18(2)10-5-6-16-14(21-4)12(10)17-13(20)11-7-9(15)8-19(11)3/h5-8H,1-4H3,(H,17,20)
InChIKeyNXQOEOBXTOWMIY-UHFFFAOYSA-N
XLogP2.51
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[4-(dimethylamino)-2-methoxy-3-pyridinyl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-[4-(dimethylamino)-2-methoxy-3-pyridinyl]-1-methylpyrrole-2-carboxamide (CID 60955985) is 4-bromo-N-[4-(dimethylamino)-2-methoxy-3-pyridinyl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[4-(dimethylamino)-2-methoxy-3-pyridinyl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-[4-(dimethylamino)-2-methoxy-3-pyridinyl]-1-methylpyrrole-2-carboxamide is COc1nccc(N(C)C)c1NC(=O)c1cc(Br)cn1C.
What is the InChIKey of 4-bromo-N-[4-(dimethylamino)-2-methoxy-3-pyridinyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is NXQOEOBXTOWMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4O2/c1-18(2)10-5-6-16-14(21-4)12(10)17-13(20)11-7-9(15)8-19(11)3/h5-8H,1-4H3,(H,17,20).
What are the key properties of 4-bromo-N-[4-(dimethylamino)-2-methoxy-3-pyridinyl]-1-methylpyrrole-2-carboxamide?
4-bromo-N-[4-(dimethylamino)-2-methoxy-3-pyridinyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 353.22 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[4-(dimethylamino)-2-methoxy-3-pyridinyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 60955985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).