ethyl 4-[2-(N-benzyl-4-fluoroanilino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate

C30H25F2N3O3 — CID 1449853

IUPACethyl 4-[2-(N-benzyl-4-fluoroanilino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)N(Cc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C30H25F2N3O3/c1-2-38-30(37)28-18-27-26(16-17-33(27)24-12-8-22(31)9-13-24)35(28)20-29(36)34(19-21-6-4-3-5-7-21)25-14-10-23(32)11-15-25/h3-18H,2,19-20H2,1H3
InChIKeyTYHQEWSCVWLWHA-UHFFFAOYSA-N
MW513.54 g/mol
LogP6.12
Rot. Bonds8

About ethyl 4-[2-(N-benzyl-4-fluoroanilino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate

ethyl 4-[2-(N-benzyl-4-fluoroanilino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate (PubChem CID 1449853) has the molecular formula C30H25F2N3O3 and a molecular weight of 513.54 g/mol. Its IUPAC name is ethyl 4-[2-(N-benzyl-4-fluoroanilino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(N-benzyl-4-fluoroanilino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate
PubChem CID1449853
Molecular FormulaC30H25F2N3O3
Molecular Weight513.54 g/mol
Exact Mass513.19
IUPAC Nameethyl 4-[2-(N-benzyl-4-fluoroanilino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)N(Cc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C30H25F2N3O3/c1-2-38-30(37)28-18-27-26(16-17-33(27)24-12-8-22(31)9-13-24)35(28)20-29(36)34(19-21-6-4-3-5-7-21)25-14-10-23(32)11-15-25/h3-18H,2,19-20H2,1H3
InChIKeyTYHQEWSCVWLWHA-UHFFFAOYSA-N
XLogP6.12
TPSA56.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.54
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(N-benzyl-4-fluoroanilino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of ethyl 4-[2-(N-benzyl-4-fluoroanilino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate (CID 1449853) is ethyl 4-[2-(N-benzyl-4-fluoroanilino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for ethyl 4-[2-(N-benzyl-4-fluoroanilino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for ethyl 4-[2-(N-benzyl-4-fluoroanilino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate is CCOC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)N(Cc1ccccc1)c1ccc(F)cc1.
What is the InChIKey of ethyl 4-[2-(N-benzyl-4-fluoroanilino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate?
The InChIKey is TYHQEWSCVWLWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F2N3O3/c1-2-38-30(37)28-18-27-26(16-17-33(27)24-12-8-22(31)9-13-24)35(28)20-29(36)34(19-21-6-4-3-5-7-21)25-14-10-23(32)11-15-25/h3-18H,2,19-20H2,1H3.
What are the key properties of ethyl 4-[2-(N-benzyl-4-fluoroanilino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate?
ethyl 4-[2-(N-benzyl-4-fluoroanilino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate has a molecular weight of 513.54 g/mol, XLogP of 6.12, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(N-benzyl-4-fluoroanilino)-2-oxoethyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 1449853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).