4-bromo-1-methyl-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]pyrrole-2-carboxamide

C12H18BrN3O — CID 104955320

IUPAC4-bromo-1-methyl-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]pyrrole-2-carboxamide
SMILESCn1cc(Br)cc1C(=O)NCC[C@@H]1CCCN1
InChIInChI=1S/C12H18BrN3O/c1-16-8-9(13)7-11(16)12(17)15-6-4-10-3-2-5-14-10/h7-8,10,14H,2-6H2,1H3,(H,15,17)/t10-/m0/s1
InChIKeyNBJDILOJJXIJKZ-JTQLQIEISA-N
MW300.20 g/mol
LogP1.66
Rot. Bonds4

About 4-bromo-1-methyl-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]pyrrole-2-carboxamide

4-bromo-1-methyl-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]pyrrole-2-carboxamide (PubChem CID 104955320) has the molecular formula C12H18BrN3O and a molecular weight of 300.20 g/mol. Its IUPAC name is 4-bromo-1-methyl-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-1-methyl-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]pyrrole-2-carboxamide
PubChem CID104955320
Molecular FormulaC12H18BrN3O
Molecular Weight300.20 g/mol
Exact Mass299.06
IUPAC Name4-bromo-1-methyl-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]pyrrole-2-carboxamide
SMILESCn1cc(Br)cc1C(=O)NCC[C@@H]1CCCN1
InChIInChI=1S/C12H18BrN3O/c1-16-8-9(13)7-11(16)12(17)15-6-4-10-3-2-5-14-10/h7-8,10,14H,2-6H2,1H3,(H,15,17)/t10-/m0/s1
InChIKeyNBJDILOJJXIJKZ-JTQLQIEISA-N
XLogP1.66
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-1-propyl-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]pyrrole-2-carboxamide
CID 104971697
4-cyano-1-methyl-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]pyrrole-2-carboxamide
CID 74238300
1-methyl-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]pyrrole-2-carboxamide
CID 104955194
4-bromo-1-methyl-N-(2-pyrrolidin-3-ylethyl)pyrrole-2-carboxamide
CID 55249969
4-bromo-N-(3-cyclopentylpropyl)-1-methylpyrrole-2-carboxamide
CID 113221337
4-bromo-1-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrrole-2-carboxamide
CID 60701907
4-bromo-2-chloro-N-(2-pyrrolidin-2-ylethyl)benzamide
CID 114794001
4-bromo-1-ethyl-N-(pyrrolidin-2-ylmethyl)pyrrole-2-carboxamide;hydrochloride
CID 119510103
4-bromo-1-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-2-carboxamide
CID 60712476
1-ethyl-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]pyrrole-2-carboxamide
CID 104971730
3-bromo-4-methyl-N-(2-pyrrolidin-2-ylethyl)benzamide
CID 114793684
3-ethyl-1-methyl-N-(2-piperidin-2-ylethyl)pyrazole-5-carboxamide
CID 66120526

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]pyrrole-2-carboxamide?
The IUPAC name of 4-bromo-1-methyl-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]pyrrole-2-carboxamide (CID 104955320) is 4-bromo-1-methyl-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]pyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-1-methyl-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]pyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-1-methyl-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]pyrrole-2-carboxamide is Cn1cc(Br)cc1C(=O)NCC[C@@H]1CCCN1.
What is the InChIKey of 4-bromo-1-methyl-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]pyrrole-2-carboxamide?
The InChIKey is NBJDILOJJXIJKZ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H18BrN3O/c1-16-8-9(13)7-11(16)12(17)15-6-4-10-3-2-5-14-10/h7-8,10,14H,2-6H2,1H3,(H,15,17)/t10-/m0/s1.
What are the key properties of 4-bromo-1-methyl-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]pyrrole-2-carboxamide?
4-bromo-1-methyl-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]pyrrole-2-carboxamide has a molecular weight of 300.20 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyl-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]pyrrole-2-carboxamide is sourced from PubChem (CID 104955320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).