N-(3-amino-2,2-difluoropropyl)-4-bromo-1-propan-2-ylpyrrole-2-carboxamide

C11H16BrF2N3O — CID 114383747

IUPACN-(3-amino-2,2-difluoropropyl)-4-bromo-1-propan-2-ylpyrrole-2-carboxamide
SMILESCC(C)n1cc(Br)cc1C(=O)NCC(F)(F)CN
InChIInChI=1S/C11H16BrF2N3O/c1-7(2)17-4-8(12)3-9(17)10(18)16-6-11(13,14)5-15/h3-4,7H,5-6,15H2,1-2H3,(H,16,18)
InChIKeyVRJAJHBXPOGLFQ-UHFFFAOYSA-N
MW324.17 g/mol
LogP2.16
Rot. Bonds5

About N-(3-amino-2,2-difluoropropyl)-4-bromo-1-propan-2-ylpyrrole-2-carboxamide

N-(3-amino-2,2-difluoropropyl)-4-bromo-1-propan-2-ylpyrrole-2-carboxamide (PubChem CID 114383747) has the molecular formula C11H16BrF2N3O and a molecular weight of 324.17 g/mol. Its IUPAC name is N-(3-amino-2,2-difluoropropyl)-4-bromo-1-propan-2-ylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(3-amino-2,2-difluoropropyl)-4-bromo-1-propan-2-ylpyrrole-2-carboxamide
PubChem CID114383747
Molecular FormulaC11H16BrF2N3O
Molecular Weight324.17 g/mol
Exact Mass323.04
IUPAC NameN-(3-amino-2,2-difluoropropyl)-4-bromo-1-propan-2-ylpyrrole-2-carboxamide
SMILESCC(C)n1cc(Br)cc1C(=O)NCC(F)(F)CN
InChIInChI=1S/C11H16BrF2N3O/c1-7(2)17-4-8(12)3-9(17)10(18)16-6-11(13,14)5-15/h3-4,7H,5-6,15H2,1-2H3,(H,16,18)
InChIKeyVRJAJHBXPOGLFQ-UHFFFAOYSA-N
XLogP2.16
TPSA60.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-[2-(methanesulfonamido)-2-methylpropyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 63864747
4-bromo-1-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrole-2-carboxamide
CID 103706867
N-(3-aminobutyl)-4-bromo-1-propan-2-ylpyrrole-2-carboxamide
CID 63253541
4-bromo-N-[2-(2-methylpropanoylamino)ethyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 61248454
N-[(2S)-1-aminopropan-2-yl]-4-bromo-1-propan-2-ylpyrrole-2-carboxamide;hydrochloride
CID 120508068
4-bromo-N-but-2-ynyl-1-propan-2-ylpyrrole-2-carboxamide
CID 115866879
2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]ethyl carbamate
CID 83203517
4-bromo-N-(4-methylpentyl)-1-propan-2-ylpyrrole-2-carboxamide
CID 54913924
N-(1-amino-3-methylbutan-2-yl)-4-bromo-1-propan-2-ylpyrrole-2-carboxamide
CID 65191182
4-bromo-1-propan-2-yl-N-(3-sulfamoylpropyl)pyrrole-2-carboxamide
CID 61132628
4-bromo-N-[(2-methylpropan-2-yl)oxy]-1-propan-2-ylpyrrole-2-carboxamide
CID 103868655
3-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid
CID 64670742

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,2-difluoropropyl)-4-bromo-1-propan-2-ylpyrrole-2-carboxamide?
The IUPAC name of N-(3-amino-2,2-difluoropropyl)-4-bromo-1-propan-2-ylpyrrole-2-carboxamide (CID 114383747) is N-(3-amino-2,2-difluoropropyl)-4-bromo-1-propan-2-ylpyrrole-2-carboxamide.
What is the SMILES notation for N-(3-amino-2,2-difluoropropyl)-4-bromo-1-propan-2-ylpyrrole-2-carboxamide?
The canonical SMILES for N-(3-amino-2,2-difluoropropyl)-4-bromo-1-propan-2-ylpyrrole-2-carboxamide is CC(C)n1cc(Br)cc1C(=O)NCC(F)(F)CN.
What is the InChIKey of N-(3-amino-2,2-difluoropropyl)-4-bromo-1-propan-2-ylpyrrole-2-carboxamide?
The InChIKey is VRJAJHBXPOGLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrF2N3O/c1-7(2)17-4-8(12)3-9(17)10(18)16-6-11(13,14)5-15/h3-4,7H,5-6,15H2,1-2H3,(H,16,18).
What are the key properties of N-(3-amino-2,2-difluoropropyl)-4-bromo-1-propan-2-ylpyrrole-2-carboxamide?
N-(3-amino-2,2-difluoropropyl)-4-bromo-1-propan-2-ylpyrrole-2-carboxamide has a molecular weight of 324.17 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2,2-difluoropropyl)-4-bromo-1-propan-2-ylpyrrole-2-carboxamide is sourced from PubChem (CID 114383747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).