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

C26H26FN3O4 — CID 3231917

IUPACpropan-2-yl 1-(4-fluorophenyl)-4-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate
SMILESCOc1cccc(CNC(=O)Cn2c(C(=O)OC(C)C)cc3c2ccn3-c2ccc(F)cc2)c1
InChIInChI=1S/C26H26FN3O4/c1-17(2)34-26(32)24-14-23-22(11-12-29(23)20-9-7-19(27)8-10-20)30(24)16-25(31)28-15-18-5-4-6-21(13-18)33-3/h4-14,17H,15-16H2,1-3H3,(H,28,31)
InChIKeyYZTTYOZWUQGIKV-UHFFFAOYSA-N
MW463.51 g/mol
LogP4.46
Rot. Bonds8

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

propan-2-yl 1-(4-fluorophenyl)-4-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate (PubChem CID 3231917) has the molecular formula C26H26FN3O4 and a molecular weight of 463.51 g/mol. Its IUPAC name is propan-2-yl 1-(4-fluorophenyl)-4-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1-(4-fluorophenyl)-4-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate
PubChem CID3231917
Molecular FormulaC26H26FN3O4
Molecular Weight463.51 g/mol
Exact Mass463.19
IUPAC Namepropan-2-yl 1-(4-fluorophenyl)-4-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate
SMILESCOc1cccc(CNC(=O)Cn2c(C(=O)OC(C)C)cc3c2ccn3-c2ccc(F)cc2)c1
InChIInChI=1S/C26H26FN3O4/c1-17(2)34-26(32)24-14-23-22(11-12-29(23)20-9-7-19(27)8-10-20)30(24)16-25(31)28-15-18-5-4-6-21(13-18)33-3/h4-14,17H,15-16H2,1-3H3,(H,28,31)
InChIKeyYZTTYOZWUQGIKV-UHFFFAOYSA-N
XLogP4.46
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-(4-fluorophenyl)-4-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of propan-2-yl 1-(4-fluorophenyl)-4-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate (CID 3231917) is propan-2-yl 1-(4-fluorophenyl)-4-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for propan-2-yl 1-(4-fluorophenyl)-4-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for propan-2-yl 1-(4-fluorophenyl)-4-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate is COc1cccc(CNC(=O)Cn2c(C(=O)OC(C)C)cc3c2ccn3-c2ccc(F)cc2)c1.
What is the InChIKey of propan-2-yl 1-(4-fluorophenyl)-4-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate?
The InChIKey is YZTTYOZWUQGIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O4/c1-17(2)34-26(32)24-14-23-22(11-12-29(23)20-9-7-19(27)8-10-20)30(24)16-25(31)28-15-18-5-4-6-21(13-18)33-3/h4-14,17H,15-16H2,1-3H3,(H,28,31).
What are the key properties of propan-2-yl 1-(4-fluorophenyl)-4-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate?
propan-2-yl 1-(4-fluorophenyl)-4-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate has a molecular weight of 463.51 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1-(4-fluorophenyl)-4-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 3231917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).