propan-2-yl 4-[2-(butylamino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate

C22H26FN3O3 — CID 3231918

IUPACpropan-2-yl 4-[2-(butylamino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate
SMILESCCCCNC(=O)Cn1c(C(=O)OC(C)C)cc2c1ccn2-c1ccc(F)cc1
InChIInChI=1S/C22H26FN3O3/c1-4-5-11-24-21(27)14-26-18-10-12-25(17-8-6-16(23)7-9-17)19(18)13-20(26)22(28)29-15(2)3/h6-10,12-13,15H,4-5,11,14H2,1-3H3,(H,24,27)
InChIKeyPYGBISQRBFRQCK-UHFFFAOYSA-N
MW399.47 g/mol
LogP4.05
Rot. Bonds8

About propan-2-yl 4-[2-(butylamino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate

propan-2-yl 4-[2-(butylamino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate (PubChem CID 3231918) has the molecular formula C22H26FN3O3 and a molecular weight of 399.47 g/mol. Its IUPAC name is propan-2-yl 4-[2-(butylamino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[2-(butylamino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate
PubChem CID3231918
Molecular FormulaC22H26FN3O3
Molecular Weight399.47 g/mol
Exact Mass399.20
IUPAC Namepropan-2-yl 4-[2-(butylamino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate
SMILESCCCCNC(=O)Cn1c(C(=O)OC(C)C)cc2c1ccn2-c1ccc(F)cc1
InChIInChI=1S/C22H26FN3O3/c1-4-5-11-24-21(27)14-26-18-10-12-25(17-8-6-16(23)7-9-17)19(18)13-20(26)22(28)29-15(2)3/h6-10,12-13,15H,4-5,11,14H2,1-3H3,(H,24,27)
InChIKeyPYGBISQRBFRQCK-UHFFFAOYSA-N
XLogP4.05
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[2-(butylamino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of propan-2-yl 4-[2-(butylamino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate (CID 3231918) is propan-2-yl 4-[2-(butylamino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for propan-2-yl 4-[2-(butylamino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for propan-2-yl 4-[2-(butylamino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate is CCCCNC(=O)Cn1c(C(=O)OC(C)C)cc2c1ccn2-c1ccc(F)cc1.
What is the InChIKey of propan-2-yl 4-[2-(butylamino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate?
The InChIKey is PYGBISQRBFRQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O3/c1-4-5-11-24-21(27)14-26-18-10-12-25(17-8-6-16(23)7-9-17)19(18)13-20(26)22(28)29-15(2)3/h6-10,12-13,15H,4-5,11,14H2,1-3H3,(H,24,27).
What are the key properties of propan-2-yl 4-[2-(butylamino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate?
propan-2-yl 4-[2-(butylamino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate has a molecular weight of 399.47 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[2-(butylamino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 3231918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).