4-bromo-N-(cyclobutylmethyl)-N-[(3-fluorophenyl)methyl]-1H-pyrrole-2-carboxamide

C17H18BrFN2O — CID 73212848

IUPAC4-bromo-N-(cyclobutylmethyl)-N-[(3-fluorophenyl)methyl]-1H-pyrrole-2-carboxamide
SMILESO=C(c1cc(Br)c[nH]1)N(Cc1cccc(F)c1)CC1CCC1
InChIInChI=1S/C17H18BrFN2O/c18-14-8-16(20-9-14)17(22)21(10-12-3-1-4-12)11-13-5-2-6-15(19)7-13/h2,5-9,12,20H,1,3-4,10-11H2
InChIKeyJCCLBCZUAUAZBY-UHFFFAOYSA-N
MW365.25 g/mol
LogP4.36
Rot. Bonds5

About 4-bromo-N-(cyclobutylmethyl)-N-[(3-fluorophenyl)methyl]-1H-pyrrole-2-carboxamide

4-bromo-N-(cyclobutylmethyl)-N-[(3-fluorophenyl)methyl]-1H-pyrrole-2-carboxamide (PubChem CID 73212848) has the molecular formula C17H18BrFN2O and a molecular weight of 365.25 g/mol. Its IUPAC name is 4-bromo-N-(cyclobutylmethyl)-N-[(3-fluorophenyl)methyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(cyclobutylmethyl)-N-[(3-fluorophenyl)methyl]-1H-pyrrole-2-carboxamide
PubChem CID73212848
Molecular FormulaC17H18BrFN2O
Molecular Weight365.25 g/mol
Exact Mass364.06
IUPAC Name4-bromo-N-(cyclobutylmethyl)-N-[(3-fluorophenyl)methyl]-1H-pyrrole-2-carboxamide
SMILESO=C(c1cc(Br)c[nH]1)N(Cc1cccc(F)c1)CC1CCC1
InChIInChI=1S/C17H18BrFN2O/c18-14-8-16(20-9-14)17(22)21(10-12-3-1-4-12)11-13-5-2-6-15(19)7-13/h2,5-9,12,20H,1,3-4,10-11H2
InChIKeyJCCLBCZUAUAZBY-UHFFFAOYSA-N
XLogP4.36
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.25
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-benzyl-4-bromo-N-(2-hydroxyethyl)-1H-pyrrole-2-carboxamide
CID 47002987
2-[cyclopropylmethyl-[(3-fluorophenyl)methyl-methylcarbamoyl]amino]acetic acid
CID 43656062
4-bromo-N-(piperidin-3-ylmethyl)-N-propyl-1H-pyrrole-2-carboxamide
CID 106628202
N-(cyclopropylmethyl)-2-(3-fluorophenyl)-N-propylacetamide
CID 86976376
3-cyclopentyl-1-ethyl-1-[(3-fluorophenyl)methyl]urea
CID 38162216
N-(cyclopropylmethyl)-N-[(3-hydroxyphenyl)methyl]-1H-pyrazole-5-carboxamide
CID 71875848
4-bromo-N-[(3-fluorophenyl)methyl]-5-methyl-N-(oxolan-2-ylmethyl)-1H-pyrazole-3-carboxamide
CID 49393069
2-fluoro-N-[[(5S)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(3-fluorophenyl)methyl]benzamide
CID 93307617
N-[(3-fluorophenyl)methyl]-5-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1H-pyrazole-3-carboxamide
CID 94364646
4-bromo-N-cyclopentyl-N-(2-hydroxyethyl)-1H-pyrrole-2-carboxamide
CID 60955759
2-chloro-N-cyclobutyl-N-[(3-fluorophenyl)methyl]acetamide
CID 166407663
2-bromo-N-ethyl-N-[(3-fluorophenyl)methyl]benzamide
CID 60655580

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(cyclobutylmethyl)-N-[(3-fluorophenyl)methyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-(cyclobutylmethyl)-N-[(3-fluorophenyl)methyl]-1H-pyrrole-2-carboxamide (CID 73212848) is 4-bromo-N-(cyclobutylmethyl)-N-[(3-fluorophenyl)methyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-(cyclobutylmethyl)-N-[(3-fluorophenyl)methyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-(cyclobutylmethyl)-N-[(3-fluorophenyl)methyl]-1H-pyrrole-2-carboxamide is O=C(c1cc(Br)c[nH]1)N(Cc1cccc(F)c1)CC1CCC1.
What is the InChIKey of 4-bromo-N-(cyclobutylmethyl)-N-[(3-fluorophenyl)methyl]-1H-pyrrole-2-carboxamide?
The InChIKey is JCCLBCZUAUAZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrFN2O/c18-14-8-16(20-9-14)17(22)21(10-12-3-1-4-12)11-13-5-2-6-15(19)7-13/h2,5-9,12,20H,1,3-4,10-11H2.
What are the key properties of 4-bromo-N-(cyclobutylmethyl)-N-[(3-fluorophenyl)methyl]-1H-pyrrole-2-carboxamide?
4-bromo-N-(cyclobutylmethyl)-N-[(3-fluorophenyl)methyl]-1H-pyrrole-2-carboxamide has a molecular weight of 365.25 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(cyclobutylmethyl)-N-[(3-fluorophenyl)methyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 73212848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).