N-benzyl-5-[[2-[[(4-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]furan-2-carboxamide

C28H28FN3O3 — CID 42787082

IUPACN-benzyl-5-[[2-[[(4-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]furan-2-carboxamide
SMILESCCCN(Cc1cccn1Cc1ccc(C(=O)NCc2ccccc2)o1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C28H28FN3O3/c1-2-16-32(28(34)22-10-12-23(29)13-11-22)19-24-9-6-17-31(24)20-25-14-15-26(35-25)27(33)30-18-21-7-4-3-5-8-21/h3-15,17H,2,16,18-20H2,1H3,(H,30,33)
InChIKeyJMPWTSPLYBLDCL-UHFFFAOYSA-N
MW473.55 g/mol
LogP5.25
Rot. Bonds10

About N-benzyl-5-[[2-[[(4-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]furan-2-carboxamide

N-benzyl-5-[[2-[[(4-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]furan-2-carboxamide (PubChem CID 42787082) has the molecular formula C28H28FN3O3 and a molecular weight of 473.55 g/mol. Its IUPAC name is N-benzyl-5-[[2-[[(4-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-[[2-[[(4-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]furan-2-carboxamide
PubChem CID42787082
Molecular FormulaC28H28FN3O3
Molecular Weight473.55 g/mol
Exact Mass473.21
IUPAC NameN-benzyl-5-[[2-[[(4-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]furan-2-carboxamide
SMILESCCCN(Cc1cccn1Cc1ccc(C(=O)NCc2ccccc2)o1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C28H28FN3O3/c1-2-16-32(28(34)22-10-12-23(29)13-11-22)19-24-9-6-17-31(24)20-25-14-15-26(35-25)27(33)30-18-21-7-4-3-5-8-21/h3-15,17H,2,16,18-20H2,1H3,(H,30,33)
InChIKeyJMPWTSPLYBLDCL-UHFFFAOYSA-N
XLogP5.25
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.55
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[2-[[(2-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-N-[(4-fluorophenyl)methyl]furan-2-carboxamide
CID 42787222
5-[[2-[[(4-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-N-pentylfuran-2-carboxamide
CID 42787109
5-[[2-[[benzoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N-(2-methylpropyl)furan-2-carboxamide
CID 42787378
5-[[2-[[(4-methylbenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide
CID 42787157
N-[[1-[[5-(4-ethylpiperazine-1-carbonyl)furan-2-yl]methyl]pyrrol-2-yl]methyl]-4-fluoro-N-propylbenzamide
CID 42787091
1-[5-[[2-[[(4-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]furan-2-carbonyl]piperidine-4-carboxamide
CID 42787098
5-[[2-[[furan-2-carbonyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide
CID 5107289
5-[[2-[[(2-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-N-propan-2-ylfuran-2-carboxamide
CID 42787183
N-[[1-[[5-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]furan-2-yl]methyl]pyrrol-2-yl]methyl]-4-fluoro-N-propylbenzamide
CID 3883280
5-[[2-[[propanoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N-(pyridin-2-ylmethyl)furan-2-carboxamide
CID 7214416
5-[[2-[[(2-fluorophenyl)carbamoyl-propylamino]methyl]pyrrol-1-yl]methyl]-N-(pyridin-2-ylmethyl)furan-2-carboxamide
CID 42787349
4-methyl-N-propyl-N-[[1-[[5-(pyrrolidine-1-carbonyl)furan-2-yl]methyl]pyrrol-2-yl]methyl]benzamide
CID 42787126

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[[2-[[(4-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]furan-2-carboxamide?
The IUPAC name of N-benzyl-5-[[2-[[(4-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]furan-2-carboxamide (CID 42787082) is N-benzyl-5-[[2-[[(4-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]furan-2-carboxamide.
What is the SMILES notation for N-benzyl-5-[[2-[[(4-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]furan-2-carboxamide?
The canonical SMILES for N-benzyl-5-[[2-[[(4-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]furan-2-carboxamide is CCCN(Cc1cccn1Cc1ccc(C(=O)NCc2ccccc2)o1)C(=O)c1ccc(F)cc1.
What is the InChIKey of N-benzyl-5-[[2-[[(4-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]furan-2-carboxamide?
The InChIKey is JMPWTSPLYBLDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O3/c1-2-16-32(28(34)22-10-12-23(29)13-11-22)19-24-9-6-17-31(24)20-25-14-15-26(35-25)27(33)30-18-21-7-4-3-5-8-21/h3-15,17H,2,16,18-20H2,1H3,(H,30,33).
What are the key properties of N-benzyl-5-[[2-[[(4-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]furan-2-carboxamide?
N-benzyl-5-[[2-[[(4-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]furan-2-carboxamide has a molecular weight of 473.55 g/mol, XLogP of 5.25, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[[2-[[(4-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]furan-2-carboxamide is sourced from PubChem (CID 42787082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).