methyl 4-[(4-cyanophenyl)methyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate

C22H16FN3O2 — CID 1449809

IUPACmethyl 4-[(4-cyanophenyl)methyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate
SMILESCOC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1Cc1ccc(C#N)cc1
InChIInChI=1S/C22H16FN3O2/c1-28-22(27)21-12-20-19(10-11-25(20)18-8-6-17(23)7-9-18)26(21)14-16-4-2-15(13-24)3-5-16/h2-12H,14H2,1H3
InChIKeyLRRCVGZRASPRRO-UHFFFAOYSA-N
MW373.39 g/mol
LogP4.28
Rot. Bonds4

About methyl 4-[(4-cyanophenyl)methyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate

methyl 4-[(4-cyanophenyl)methyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate (PubChem CID 1449809) has the molecular formula C22H16FN3O2 and a molecular weight of 373.39 g/mol. Its IUPAC name is methyl 4-[(4-cyanophenyl)methyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(4-cyanophenyl)methyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate
PubChem CID1449809
Molecular FormulaC22H16FN3O2
Molecular Weight373.39 g/mol
Exact Mass373.12
IUPAC Namemethyl 4-[(4-cyanophenyl)methyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate
SMILESCOC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1Cc1ccc(C#N)cc1
InChIInChI=1S/C22H16FN3O2/c1-28-22(27)21-12-20-19(10-11-25(20)18-8-6-17(23)7-9-18)26(21)14-16-4-2-15(13-24)3-5-16/h2-12H,14H2,1H3
InChIKeyLRRCVGZRASPRRO-UHFFFAOYSA-N
XLogP4.28
TPSA59.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-cyanophenyl)methyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of methyl 4-[(4-cyanophenyl)methyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate (CID 1449809) is methyl 4-[(4-cyanophenyl)methyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for methyl 4-[(4-cyanophenyl)methyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for methyl 4-[(4-cyanophenyl)methyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate is COC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1Cc1ccc(C#N)cc1.
What is the InChIKey of methyl 4-[(4-cyanophenyl)methyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate?
The InChIKey is LRRCVGZRASPRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3O2/c1-28-22(27)21-12-20-19(10-11-25(20)18-8-6-17(23)7-9-18)26(21)14-16-4-2-15(13-24)3-5-16/h2-12H,14H2,1H3.
What are the key properties of methyl 4-[(4-cyanophenyl)methyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate?
methyl 4-[(4-cyanophenyl)methyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate has a molecular weight of 373.39 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-cyanophenyl)methyl]-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 1449809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).