N-(3,4-difluorophenyl)-1-methyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxamide

C17H15F2N3O3 — CID 130408561

IUPACN-(3,4-difluorophenyl)-1-methyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxamide
SMILESC=CCNC(=O)C(=O)c1cc(C(=O)Nc2ccc(F)c(F)c2)n(C)c1
InChIInChI=1S/C17H15F2N3O3/c1-3-6-20-17(25)15(23)10-7-14(22(2)9-10)16(24)21-11-4-5-12(18)13(19)8-11/h3-5,7-9H,1,6H2,2H3,(H,20,25)(H,21,24)
InChIKeyNDNYZPHZHSLWRT-UHFFFAOYSA-N
MW347.32 g/mol
LogP2.04
Rot. Bonds6

About N-(3,4-difluorophenyl)-1-methyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxamide

N-(3,4-difluorophenyl)-1-methyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxamide (PubChem CID 130408561) has the molecular formula C17H15F2N3O3 and a molecular weight of 347.32 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-1-methyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-1-methyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxamide
PubChem CID130408561
Molecular FormulaC17H15F2N3O3
Molecular Weight347.32 g/mol
Exact Mass347.11
IUPAC NameN-(3,4-difluorophenyl)-1-methyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxamide
SMILESC=CCNC(=O)C(=O)c1cc(C(=O)Nc2ccc(F)c(F)c2)n(C)c1
InChIInChI=1S/C17H15F2N3O3/c1-3-6-20-17(25)15(23)10-7-14(22(2)9-10)16(24)21-11-4-5-12(18)13(19)8-11/h3-5,7-9H,1,6H2,2H3,(H,20,25)(H,21,24)
InChIKeyNDNYZPHZHSLWRT-UHFFFAOYSA-N
XLogP2.04
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-1-methyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxamide?
The IUPAC name of N-(3,4-difluorophenyl)-1-methyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxamide (CID 130408561) is N-(3,4-difluorophenyl)-1-methyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-1-methyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxamide?
The canonical SMILES for N-(3,4-difluorophenyl)-1-methyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxamide is C=CCNC(=O)C(=O)c1cc(C(=O)Nc2ccc(F)c(F)c2)n(C)c1.
What is the InChIKey of N-(3,4-difluorophenyl)-1-methyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxamide?
The InChIKey is NDNYZPHZHSLWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N3O3/c1-3-6-20-17(25)15(23)10-7-14(22(2)9-10)16(24)21-11-4-5-12(18)13(19)8-11/h3-5,7-9H,1,6H2,2H3,(H,20,25)(H,21,24).
What are the key properties of N-(3,4-difluorophenyl)-1-methyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxamide?
N-(3,4-difluorophenyl)-1-methyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxamide has a molecular weight of 347.32 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-1-methyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]pyrrole-2-carboxamide is sourced from PubChem (CID 130408561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).