2-[(3,4-difluorophenyl)carbamoyl-propylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide

C22H30F2N4O2 — CID 4028005

IUPAC2-[(3,4-difluorophenyl)carbamoyl-propylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
SMILESCCCN(CC(=O)N(Cc1cccn1C)CC(C)C)C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C22H30F2N4O2/c1-5-10-27(22(30)25-17-8-9-19(23)20(24)12-17)15-21(29)28(13-16(2)3)14-18-7-6-11-26(18)4/h6-9,11-12,16H,5,10,13-15H2,1-4H3,(H,25,30)
InChIKeyNZMZMIZRGHHBCZ-UHFFFAOYSA-N
MW420.50 g/mol
LogP4.23
Rot. Bonds9

About 2-[(3,4-difluorophenyl)carbamoyl-propylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide

2-[(3,4-difluorophenyl)carbamoyl-propylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide (PubChem CID 4028005) has the molecular formula C22H30F2N4O2 and a molecular weight of 420.50 g/mol. Its IUPAC name is 2-[(3,4-difluorophenyl)carbamoyl-propylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[(3,4-difluorophenyl)carbamoyl-propylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
PubChem CID4028005
Molecular FormulaC22H30F2N4O2
Molecular Weight420.50 g/mol
Exact Mass420.23
IUPAC Name2-[(3,4-difluorophenyl)carbamoyl-propylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
SMILESCCCN(CC(=O)N(Cc1cccn1C)CC(C)C)C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C22H30F2N4O2/c1-5-10-27(22(30)25-17-8-9-19(23)20(24)12-17)15-21(29)28(13-16(2)3)14-18-7-6-11-26(18)4/h6-9,11-12,16H,5,10,13-15H2,1-4H3,(H,25,30)
InChIKeyNZMZMIZRGHHBCZ-UHFFFAOYSA-N
XLogP4.23
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-difluorophenyl)carbamoyl-propylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
The IUPAC name of 2-[(3,4-difluorophenyl)carbamoyl-propylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide (CID 4028005) is 2-[(3,4-difluorophenyl)carbamoyl-propylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[(3,4-difluorophenyl)carbamoyl-propylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
The canonical SMILES for 2-[(3,4-difluorophenyl)carbamoyl-propylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide is CCCN(CC(=O)N(Cc1cccn1C)CC(C)C)C(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of 2-[(3,4-difluorophenyl)carbamoyl-propylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
The InChIKey is NZMZMIZRGHHBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F2N4O2/c1-5-10-27(22(30)25-17-8-9-19(23)20(24)12-17)15-21(29)28(13-16(2)3)14-18-7-6-11-26(18)4/h6-9,11-12,16H,5,10,13-15H2,1-4H3,(H,25,30).
What are the key properties of 2-[(3,4-difluorophenyl)carbamoyl-propylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
2-[(3,4-difluorophenyl)carbamoyl-propylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide has a molecular weight of 420.50 g/mol, XLogP of 4.23, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-difluorophenyl)carbamoyl-propylamino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide is sourced from PubChem (CID 4028005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).