N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[2-[[(2-fluorophenyl)carbamoyl-propylamino]methyl]pyrrol-1-yl]methyl]-N-methylfuran-2-carboxamide

C32H37FN4O5 — CID 5131107

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[2-[[(2-fluorophenyl)carbamoyl-propylamino]methyl]pyrrol-1-yl]methyl]-N-methylfuran-2-carboxamide
SMILESCCCN(Cc1cccn1Cc1ccc(C(=O)N(C)CCc2ccc(OC)c(OC)c2)o1)C(=O)Nc1ccccc1F
InChIInChI=1S/C32H37FN4O5/c1-5-17-37(32(39)34-27-11-7-6-10-26(27)33)21-24-9-8-18-36(24)22-25-13-15-29(42-25)31(38)35(2)19-16-23-12-14-28(40-3)30(20-23)41-4/h6-15,18,20H,5,16-17,19,21-22H2,1-4H3,(H,34,39)
InChIKeyJFWSBRWUUNSJIH-UHFFFAOYSA-N
MW576.67 g/mol
LogP6.04
Rot. Bonds13

About N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[2-[[(2-fluorophenyl)carbamoyl-propylamino]methyl]pyrrol-1-yl]methyl]-N-methylfuran-2-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[2-[[(2-fluorophenyl)carbamoyl-propylamino]methyl]pyrrol-1-yl]methyl]-N-methylfuran-2-carboxamide (PubChem CID 5131107) has the molecular formula C32H37FN4O5 and a molecular weight of 576.67 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[2-[[(2-fluorophenyl)carbamoyl-propylamino]methyl]pyrrol-1-yl]methyl]-N-methylfuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[2-[[(2-fluorophenyl)carbamoyl-propylamino]methyl]pyrrol-1-yl]methyl]-N-methylfuran-2-carboxamide
PubChem CID5131107
Molecular FormulaC32H37FN4O5
Molecular Weight576.67 g/mol
Exact Mass576.27
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[2-[[(2-fluorophenyl)carbamoyl-propylamino]methyl]pyrrol-1-yl]methyl]-N-methylfuran-2-carboxamide
SMILESCCCN(Cc1cccn1Cc1ccc(C(=O)N(C)CCc2ccc(OC)c(OC)c2)o1)C(=O)Nc1ccccc1F
InChIInChI=1S/C32H37FN4O5/c1-5-17-37(32(39)34-27-11-7-6-10-26(27)33)21-24-9-8-18-36(24)22-25-13-15-29(42-25)31(38)35(2)19-16-23-12-14-28(40-3)30(20-23)41-4/h6-15,18,20H,5,16-17,19,21-22H2,1-4H3,(H,34,39)
InChIKeyJFWSBRWUUNSJIH-UHFFFAOYSA-N
XLogP6.04
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.67
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[2-[[(2-fluorophenyl)carbamoyl-propylamino]methyl]pyrrol-1-yl]methyl]-N-(pyridin-2-ylmethyl)furan-2-carboxamide
CID 42787349
5-[[2-[[(2-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-N-propan-2-ylfuran-2-carboxamide
CID 42787183
5-[[2-[[(2-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-N-[(4-fluorophenyl)methyl]furan-2-carboxamide
CID 42787222
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-5-[(2-oxo-1-pyridinyl)methyl]furan-2-carboxamide
CID 33282899
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-(furan-2-ylmethyl)acetamide
CID 5010205
1-butyl-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2-fluorophenyl)urea
CID 3928707
N-benzyl-5-[[2-[[(4-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]furan-2-carboxamide
CID 42787082
5-[[2-[[(4-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-N-pentylfuran-2-carboxamide
CID 42787109
2-[[2-[[benzoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 42788462
N-[2-(4-fluorophenyl)ethyl]-5-[(2-methoxyphenoxy)methyl]-N-methylfuran-2-carboxamide
CID 86832598
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylfuran-2-yl)methyl]-2-[phenylcarbamoyl(propyl)amino]acetamide
CID 3940325
5-[[2-[[cyclopropanecarbonyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N,N-diethylfuran-2-carboxamide
CID 7364523

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[2-[[(2-fluorophenyl)carbamoyl-propylamino]methyl]pyrrol-1-yl]methyl]-N-methylfuran-2-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[2-[[(2-fluorophenyl)carbamoyl-propylamino]methyl]pyrrol-1-yl]methyl]-N-methylfuran-2-carboxamide (CID 5131107) is N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[2-[[(2-fluorophenyl)carbamoyl-propylamino]methyl]pyrrol-1-yl]methyl]-N-methylfuran-2-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[2-[[(2-fluorophenyl)carbamoyl-propylamino]methyl]pyrrol-1-yl]methyl]-N-methylfuran-2-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[2-[[(2-fluorophenyl)carbamoyl-propylamino]methyl]pyrrol-1-yl]methyl]-N-methylfuran-2-carboxamide is CCCN(Cc1cccn1Cc1ccc(C(=O)N(C)CCc2ccc(OC)c(OC)c2)o1)C(=O)Nc1ccccc1F.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[2-[[(2-fluorophenyl)carbamoyl-propylamino]methyl]pyrrol-1-yl]methyl]-N-methylfuran-2-carboxamide?
The InChIKey is JFWSBRWUUNSJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN4O5/c1-5-17-37(32(39)34-27-11-7-6-10-26(27)33)21-24-9-8-18-36(24)22-25-13-15-29(42-25)31(38)35(2)19-16-23-12-14-28(40-3)30(20-23)41-4/h6-15,18,20H,5,16-17,19,21-22H2,1-4H3,(H,34,39).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[2-[[(2-fluorophenyl)carbamoyl-propylamino]methyl]pyrrol-1-yl]methyl]-N-methylfuran-2-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[2-[[(2-fluorophenyl)carbamoyl-propylamino]methyl]pyrrol-1-yl]methyl]-N-methylfuran-2-carboxamide has a molecular weight of 576.67 g/mol, XLogP of 6.04, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[2-[[(2-fluorophenyl)carbamoyl-propylamino]methyl]pyrrol-1-yl]methyl]-N-methylfuran-2-carboxamide is sourced from PubChem (CID 5131107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).