4-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-5-N-[5-(diethylamino)pentan-2-yl]-3H-pyrrole-4,5-dicarboxamide

C29H34ClFN4O3 — CID 161064156

About 4-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-5-N-[5-(diethylamino)pentan-2-yl]-3H-pyrrole-4,5-dicarboxamide

4-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-5-N-[5-(diethylamino)pentan-2-yl]-3H-pyrrole-4,5-dicarboxamide (PubChem CID 161064156) has the molecular formula C29H34ClFN4O3 and a molecular weight of 541.07 g/mol. Its IUPAC name is 4-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-5-N-[5-(diethylamino)pentan-2-yl]-3H-pyrrole-4,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-5-N-[5-(diethylamino)pentan-2-yl]-3H-pyrrole-4,5-dicarboxamide
• PubChem CID: 161064156
• Molecular Formula: C29H34ClFN4O3
• Molecular Weight: 541.07 g/mol
• Exact Mass: 540.23
• IUPAC Name: 4-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-5-N-[5-(diethylamino)pentan-2-yl]-3H-pyrrole-4,5-dicarboxamide
• SMILES: CCN(CC)CCCC(C)NC(=O)C1=C(C(=O)Nc2ccc(CC(=O)c3ccc(F)cc3Cl)cc2)CC=N1
• InChI: InChI=1S/C29H34ClFN4O3/c1-4-35(5-2)16-6-7-19(3)33-29(38)27-24(14-15-32-27)28(37)34-22-11-8-20(9-12-22)17-26(36)23-13-10-21(31)18-25(23)30/h8-13,15,18-19H,4-7,14,16-17H2,1-3H3,(H,33,38)(H,34,37)
• InChIKey: UDUCSVOUTILGOP-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 90.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.07
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-5-N-[5-(diethylamino)pentan-2-yl]-3H-pyrrole-4,5-dicarboxamide?

The IUPAC name of 4-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-5-N-[5-(diethylamino)pentan-2-yl]-3H-pyrrole-4,5-dicarboxamide (CID 161064156) is 4-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-5-N-[5-(diethylamino)pentan-2-yl]-3H-pyrrole-4,5-dicarboxamide.

What is the SMILES notation for 4-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-5-N-[5-(diethylamino)pentan-2-yl]-3H-pyrrole-4,5-dicarboxamide?

The canonical SMILES for 4-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-5-N-[5-(diethylamino)pentan-2-yl]-3H-pyrrole-4,5-dicarboxamide is CCN(CC)CCCC(C)NC(=O)C1=C(C(=O)Nc2ccc(CC(=O)c3ccc(F)cc3Cl)cc2)CC=N1.

What is the InChIKey of 4-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-5-N-[5-(diethylamino)pentan-2-yl]-3H-pyrrole-4,5-dicarboxamide?

The InChIKey is UDUCSVOUTILGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClFN4O3/c1-4-35(5-2)16-6-7-19(3)33-29(38)27-24(14-15-32-27)28(37)34-22-11-8-20(9-12-22)17-26(36)23-13-10-21(31)18-25(23)30/h8-13,15,18-19H,4-7,14,16-17H2,1-3H3,(H,33,38)(H,34,37).

What are the key properties of 4-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-5-N-[5-(diethylamino)pentan-2-yl]-3H-pyrrole-4,5-dicarboxamide?

4-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-5-N-[5-(diethylamino)pentan-2-yl]-3H-pyrrole-4,5-dicarboxamide has a molecular weight of 541.07 g/mol, XLogP of 5.20, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[4-[2-(2-chloro-4-fluorophenyl)-2-oxoethyl]phenyl]-5-N-[5-(diethylamino)pentan-2-yl]-3H-pyrrole-4,5-dicarboxamide is sourced from PubChem (CID 161064156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).