methyl 3-amino-4-cyano-1-[2-[(4-fluorobenzoyl)amino]ethyl]pyrrole-2-carboxylate

C16H15FN4O3 — CID 68849298

IUPACmethyl 3-amino-4-cyano-1-[2-[(4-fluorobenzoyl)amino]ethyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1CCNC(=O)c1ccc(F)cc1
InChIInChI=1S/C16H15FN4O3/c1-24-16(23)14-13(19)11(8-18)9-21(14)7-6-20-15(22)10-2-4-12(17)5-3-10/h2-5,9H,6-7,19H2,1H3,(H,20,22)
InChIKeyPDIAGYCXPYSBDY-UHFFFAOYSA-N
MW330.32 g/mol
LogP1.30
Rot. Bonds5

About methyl 3-amino-4-cyano-1-[2-[(4-fluorobenzoyl)amino]ethyl]pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-[2-[(4-fluorobenzoyl)amino]ethyl]pyrrole-2-carboxylate (PubChem CID 68849298) has the molecular formula C16H15FN4O3 and a molecular weight of 330.32 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-[2-[(4-fluorobenzoyl)amino]ethyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-[2-[(4-fluorobenzoyl)amino]ethyl]pyrrole-2-carboxylate
PubChem CID68849298
Molecular FormulaC16H15FN4O3
Molecular Weight330.32 g/mol
Exact Mass330.11
IUPAC Namemethyl 3-amino-4-cyano-1-[2-[(4-fluorobenzoyl)amino]ethyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1CCNC(=O)c1ccc(F)cc1
InChIInChI=1S/C16H15FN4O3/c1-24-16(23)14-13(19)11(8-18)9-21(14)7-6-20-15(22)10-2-4-12(17)5-3-10/h2-5,9H,6-7,19H2,1H3,(H,20,22)
InChIKeyPDIAGYCXPYSBDY-UHFFFAOYSA-N
XLogP1.30
TPSA110.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.32
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-[2-[(4-fluorobenzoyl)amino]ethyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-[2-[(4-fluorobenzoyl)amino]ethyl]pyrrole-2-carboxylate (CID 68849298) is methyl 3-amino-4-cyano-1-[2-[(4-fluorobenzoyl)amino]ethyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-[2-[(4-fluorobenzoyl)amino]ethyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-[2-[(4-fluorobenzoyl)amino]ethyl]pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1CCNC(=O)c1ccc(F)cc1.
What is the InChIKey of methyl 3-amino-4-cyano-1-[2-[(4-fluorobenzoyl)amino]ethyl]pyrrole-2-carboxylate?
The InChIKey is PDIAGYCXPYSBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4O3/c1-24-16(23)14-13(19)11(8-18)9-21(14)7-6-20-15(22)10-2-4-12(17)5-3-10/h2-5,9H,6-7,19H2,1H3,(H,20,22).
What are the key properties of methyl 3-amino-4-cyano-1-[2-[(4-fluorobenzoyl)amino]ethyl]pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-[2-[(4-fluorobenzoyl)amino]ethyl]pyrrole-2-carboxylate has a molecular weight of 330.32 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-1-[2-[(4-fluorobenzoyl)amino]ethyl]pyrrole-2-carboxylate is sourced from PubChem (CID 68849298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).