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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Related Compounds

propan-2-yl 1-(4-fluorophenyl)-4-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate
CID 3231917
ethyl 1-(4-fluorophenyl)-4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate
CID 3231603
methyl 4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate
CID 1449849
N-butyl-2-[3-[(4-fluorophenyl)methyl]-2,6-dioxopyrimidin-1-yl]acetamide
CID 50755239
1-butyl-3-[[1-(4-fluorophenyl)pyrrole-2-carbonyl]amino]urea
CID 2740987
N-butyl-2-(4-ethyl-2,3-dioxoquinoxalin-1-yl)acetamide
CID 46357144
2-(5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propylacetamide
CID 43661139
methyl 1-methyl-4-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate
CID 6488349
N-butyl-2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 26630104
[2-(butylamino)-2-oxoethyl] 1,5-dimethylpyrrole-2-carboxylate
CID 55449158
2-[2-(1-aminoethyl)pyrrol-1-yl]-N-butylacetamide
CID 79102321
(2S)-N-butyl-2-(2,5-difluorophenoxy)propanamide
CID 95973725

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).