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YZRXDJYJRXQGQS-UHFFFAOYSA-N

C17H15F4N3O3 — CID 130421434

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[2-(3,3-difluoroazetidin-1-yl)-1-hydroxy-2-oxoethyl]-N-(3,4-difluorophenyl)-1-methylpyrrole-2-carboxamide
SMILESCn1cc(C(O)C(=O)N2CC(F)(F)C2)cc1C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C17H15F4N3O3/c1-23-6-9(14(25)16(27)24-7-17(20,21)8-24)4-13(23)15(26)22-10-2-3-11(18)12(19)5-10/h2-6,14,25H,7-8H2,1H3,(H,22,26)
InChIKeyYZRXDJYJRXQGQS-UHFFFAOYSA-N
MW385.32 g/mol
LogP2.07
Rot. Bonds4

About YZRXDJYJRXQGQS-UHFFFAOYSA-N

YZRXDJYJRXQGQS-UHFFFAOYSA-N (PubChem CID 130421434) has the molecular formula C17H15F4N3O3 and a molecular weight of 385.32 g/mol. Its IUPAC name is 4-[2-(3,3-difluoroazetidin-1-yl)-1-hydroxy-2-oxoethyl]-N-(3,4-difluorophenyl)-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameYZRXDJYJRXQGQS-UHFFFAOYSA-N
PubChem CID130421434
Molecular FormulaC17H15F4N3O3
Molecular Weight385.32 g/mol
Exact Mass385.10
IUPAC Name4-[2-(3,3-difluoroazetidin-1-yl)-1-hydroxy-2-oxoethyl]-N-(3,4-difluorophenyl)-1-methylpyrrole-2-carboxamide
SMILESCn1cc(C(O)C(=O)N2CC(F)(F)C2)cc1C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C17H15F4N3O3/c1-23-6-9(14(25)16(27)24-7-17(20,21)8-24)4-13(23)15(26)22-10-2-3-11(18)12(19)5-10/h2-6,14,25H,7-8H2,1H3,(H,22,26)
InChIKeyYZRXDJYJRXQGQS-UHFFFAOYSA-N
XLogP2.07
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.32
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of YZRXDJYJRXQGQS-UHFFFAOYSA-N?
The IUPAC name of YZRXDJYJRXQGQS-UHFFFAOYSA-N (CID 130421434) is 4-[2-(3,3-difluoroazetidin-1-yl)-1-hydroxy-2-oxoethyl]-N-(3,4-difluorophenyl)-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for YZRXDJYJRXQGQS-UHFFFAOYSA-N?
The canonical SMILES for YZRXDJYJRXQGQS-UHFFFAOYSA-N is Cn1cc(C(O)C(=O)N2CC(F)(F)C2)cc1C(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of YZRXDJYJRXQGQS-UHFFFAOYSA-N?
The InChIKey is YZRXDJYJRXQGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F4N3O3/c1-23-6-9(14(25)16(27)24-7-17(20,21)8-24)4-13(23)15(26)22-10-2-3-11(18)12(19)5-10/h2-6,14,25H,7-8H2,1H3,(H,22,26).
What are the key properties of YZRXDJYJRXQGQS-UHFFFAOYSA-N?
YZRXDJYJRXQGQS-UHFFFAOYSA-N has a molecular weight of 385.32 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for YZRXDJYJRXQGQS-UHFFFAOYSA-N is sourced from PubChem (CID 130421434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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