5-bromo-N-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylphenyl]furan-2-carboxamide

C18H22BrN3O2 — CID 99784050

IUPAC5-bromo-N-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylphenyl]furan-2-carboxamide
SMILESCc1ccc(NC(=O)c2ccc(Br)o2)cc1N1CC[C@@H](N(C)C)C1
InChIInChI=1S/C18H22BrN3O2/c1-12-4-5-13(20-18(23)16-6-7-17(19)24-16)10-15(12)22-9-8-14(11-22)21(2)3/h4-7,10,14H,8-9,11H2,1-3H3,(H,20,23)/t14-/m1/s1
InChIKeyFBXPALJKTLIRFI-CQSZACIVSA-N
MW392.30 g/mol
LogP3.74
Rot. Bonds4

About 5-bromo-N-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylphenyl]furan-2-carboxamide

5-bromo-N-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylphenyl]furan-2-carboxamide (PubChem CID 99784050) has the molecular formula C18H22BrN3O2 and a molecular weight of 392.30 g/mol. Its IUPAC name is 5-bromo-N-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylphenyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylphenyl]furan-2-carboxamide
PubChem CID99784050
Molecular FormulaC18H22BrN3O2
Molecular Weight392.30 g/mol
Exact Mass391.09
IUPAC Name5-bromo-N-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylphenyl]furan-2-carboxamide
SMILESCc1ccc(NC(=O)c2ccc(Br)o2)cc1N1CC[C@@H](N(C)C)C1
InChIInChI=1S/C18H22BrN3O2/c1-12-4-5-13(20-18(23)16-6-7-17(19)24-16)10-15(12)22-9-8-14(11-22)21(2)3/h4-7,10,14H,8-9,11H2,1-3H3,(H,20,23)/t14-/m1/s1
InChIKeyFBXPALJKTLIRFI-CQSZACIVSA-N
XLogP3.74
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.30
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-N-(3,4-dimethylphenyl)furan-2-carboxamide
CID 730613
5-[(5-bromofuran-2-carbonyl)amino]-2-methylbenzoic acid
CID 63652798
N-[3-[3-(dimethylamino)pyrrolidin-1-yl]-4-methylphenyl]hex-5-ynamide
CID 122147444
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-5-[(4-methylphenyl)methyl]furan-2-carboxamide
CID 142931412
(3R)-1-(2,5-dimethylphenyl)-N,N-dimethylpyrrolidin-3-amine
CID 59886840
5-bromo-N-[4-[2-[methyl-(1-methylpiperidin-4-yl)amino]-2-oxoethyl]phenyl]furan-2-carboxamide
CID 112834235
5-bromo-N-[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-7-yl]furan-2-carboxamide
CID 7586241
5-bromo-N-[4-methyl-3-(methylsulfamoyl)phenyl]furan-2-carboxamide
CID 60646244
N-(5-acetamido-2-methylphenyl)-5-bromofuran-2-carboxamide
CID 60764727
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-5-phenoxyfuran-2-carboxamide
CID 58866897
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-5-(2-fluorobenzoyl)furan-2-carboxamide
CID 58867676
5-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 1282971

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylphenyl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylphenyl]furan-2-carboxamide (CID 99784050) is 5-bromo-N-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylphenyl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylphenyl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylphenyl]furan-2-carboxamide is Cc1ccc(NC(=O)c2ccc(Br)o2)cc1N1CC[C@@H](N(C)C)C1.
What is the InChIKey of 5-bromo-N-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylphenyl]furan-2-carboxamide?
The InChIKey is FBXPALJKTLIRFI-CQSZACIVSA-N. The full InChI is InChI=1S/C18H22BrN3O2/c1-12-4-5-13(20-18(23)16-6-7-17(19)24-16)10-15(12)22-9-8-14(11-22)21(2)3/h4-7,10,14H,8-9,11H2,1-3H3,(H,20,23)/t14-/m1/s1.
What are the key properties of 5-bromo-N-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylphenyl]furan-2-carboxamide?
5-bromo-N-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylphenyl]furan-2-carboxamide has a molecular weight of 392.30 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylphenyl]furan-2-carboxamide is sourced from PubChem (CID 99784050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).