methyl 2-[1-[5-tert-butyl-3-[(2,3-dichloro-4-fluorophenyl)carbamoylamino]-1H-pyrrole-2-carbonyl]-2-methyl-3-oxopiperazin-2-yl]acetate

About methyl 2-[1-[5-tert-butyl-3-[(2,3-dichloro-4-fluorophenyl)carbamoylamino]-1H-pyrrole-2-carbonyl]-2-methyl-3-oxopiperazin-2-yl]acetate

methyl 2-[1-[5-tert-butyl-3-[(2,3-dichloro-4-fluorophenyl)carbamoylamino]-1H-pyrrole-2-carbonyl]-2-methyl-3-oxopiperazin-2-yl]acetate (PubChem CID 58679150) has the molecular formula C24H28Cl2FN5O5 and a molecular weight of 556.42 g/mol. Its IUPAC name is methyl 2-[1-[5-tert-butyl-3-[(2,3-dichloro-4-fluorophenyl)carbamoylamino]-1H-pyrrole-2-carbonyl]-2-methyl-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Name	methyl 2-[1-[5-tert-butyl-3-[(2,3-dichloro-4-fluorophenyl)carbamoylamino]-1H-pyrrole-2-carbonyl]-2-methyl-3-oxopiperazin-2-yl]acetate
PubChem CID	58679150
Molecular Formula	C24H28Cl2FN5O5
Molecular Weight	556.42 g/mol
Exact Mass	555.15
IUPAC Name	methyl 2-[1-[5-tert-butyl-3-[(2,3-dichloro-4-fluorophenyl)carbamoylamino]-1H-pyrrole-2-carbonyl]-2-methyl-3-oxopiperazin-2-yl]acetate
SMILES	COC(=O)CC1(C)C(=O)NCCN1C(=O)c1[nH]c(C(C)(C)C)cc1NC(=O)Nc1ccc(F)c(Cl)c1Cl
InChI	InChI=1S/C24H28Cl2FN5O5/c1-23(2,3)15-10-14(30-22(36)29-13-7-6-12(27)17(25)18(13)26)19(31-15)20(34)32-9-8-28-21(35)24(32,4)11-16(33)37-5/h6-7,10,31H,8-9,11H2,1-5H3,(H,28,35)(H2,29,30,36)
InChIKey	LEJXHSJDTMPBKM-UHFFFAOYSA-N
XLogP	4.30
TPSA	132.63 Å²
H-Bond Donors	4
H-Bond Acceptors	5
Rotatable Bonds	5
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.42
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[5-tert-butyl-3-[(2,3-dichloro-4-fluorophenyl)carbamoylamino]-1H-pyrrole-2-carbonyl]-2-methyl-3-oxopiperazin-2-yl]acetate?

The IUPAC name of methyl 2-[1-[5-tert-butyl-3-[(2,3-dichloro-4-fluorophenyl)carbamoylamino]-1H-pyrrole-2-carbonyl]-2-methyl-3-oxopiperazin-2-yl]acetate (CID 58679150) is methyl 2-[1-[5-tert-butyl-3-[(2,3-dichloro-4-fluorophenyl)carbamoylamino]-1H-pyrrole-2-carbonyl]-2-methyl-3-oxopiperazin-2-yl]acetate.

What is the SMILES notation for methyl 2-[1-[5-tert-butyl-3-[(2,3-dichloro-4-fluorophenyl)carbamoylamino]-1H-pyrrole-2-carbonyl]-2-methyl-3-oxopiperazin-2-yl]acetate?

The canonical SMILES for methyl 2-[1-[5-tert-butyl-3-[(2,3-dichloro-4-fluorophenyl)carbamoylamino]-1H-pyrrole-2-carbonyl]-2-methyl-3-oxopiperazin-2-yl]acetate is COC(=O)CC1(C)C(=O)NCCN1C(=O)c1[nH]c(C(C)(C)C)cc1NC(=O)Nc1ccc(F)c(Cl)c1Cl.

What is the InChIKey of methyl 2-[1-[5-tert-butyl-3-[(2,3-dichloro-4-fluorophenyl)carbamoylamino]-1H-pyrrole-2-carbonyl]-2-methyl-3-oxopiperazin-2-yl]acetate?

The InChIKey is LEJXHSJDTMPBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2FN5O5/c1-23(2,3)15-10-14(30-22(36)29-13-7-6-12(27)17(25)18(13)26)19(31-15)20(34)32-9-8-28-21(35)24(32,4)11-16(33)37-5/h6-7,10,31H,8-9,11H2,1-5H3,(H,28,35)(H2,29,30,36).

What are the key properties of methyl 2-[1-[5-tert-butyl-3-[(2,3-dichloro-4-fluorophenyl)carbamoylamino]-1H-pyrrole-2-carbonyl]-2-methyl-3-oxopiperazin-2-yl]acetate?

methyl 2-[1-[5-tert-butyl-3-[(2,3-dichloro-4-fluorophenyl)carbamoylamino]-1H-pyrrole-2-carbonyl]-2-methyl-3-oxopiperazin-2-yl]acetate has a molecular weight of 556.42 g/mol, XLogP of 4.30, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[1-[5-tert-butyl-3-[(2,3-dichloro-4-fluorophenyl)carbamoylamino]-1H-pyrrole-2-carbonyl]-2-methyl-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 58679150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).