(3R,4S)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]-3-hydroxyazetidin-2-one

C20H15F2N5O2 — CID 167272158

IUPAC(3R,4S)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]-3-hydroxyazetidin-2-one
SMILESCn1cc(-c2cc(F)c([C@H]3[C@@H](O)C(=O)N3c3ccc4nc[nH]c4c3)c(F)c2)cn1
InChIInChI=1S/C20H15F2N5O2/c1-26-8-11(7-25-26)10-4-13(21)17(14(22)5-10)18-19(28)20(29)27(18)12-2-3-15-16(6-12)24-9-23-15/h2-9,18-19,28H,1H3,(H,23,24)/t18-,19+/m0/s1
InChIKeyBOQUXDFBSVEPBG-RBUKOAKNSA-N
MW395.37 g/mol
LogP2.69
Rot. Bonds3

About (3R,4S)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]-3-hydroxyazetidin-2-one

(3R,4S)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]-3-hydroxyazetidin-2-one (PubChem CID 167272158) has the molecular formula C20H15F2N5O2 and a molecular weight of 395.37 g/mol. Its IUPAC name is (3R,4S)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]-3-hydroxyazetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]-3-hydroxyazetidin-2-one
PubChem CID167272158
Molecular FormulaC20H15F2N5O2
Molecular Weight395.37 g/mol
Exact Mass395.12
IUPAC Name(3R,4S)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]-3-hydroxyazetidin-2-one
SMILESCn1cc(-c2cc(F)c([C@H]3[C@@H](O)C(=O)N3c3ccc4nc[nH]c4c3)c(F)c2)cn1
InChIInChI=1S/C20H15F2N5O2/c1-26-8-11(7-25-26)10-4-13(21)17(14(22)5-10)18-19(28)20(29)27(18)12-2-3-15-16(6-12)24-9-23-15/h2-9,18-19,28H,1H3,(H,23,24)/t18-,19+/m0/s1
InChIKeyBOQUXDFBSVEPBG-RBUKOAKNSA-N
XLogP2.69
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]-3-hydroxyazetidin-2-one?
The IUPAC name of (3R,4S)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]-3-hydroxyazetidin-2-one (CID 167272158) is (3R,4S)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]-3-hydroxyazetidin-2-one.
What is the SMILES notation for (3R,4S)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]-3-hydroxyazetidin-2-one?
The canonical SMILES for (3R,4S)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]-3-hydroxyazetidin-2-one is Cn1cc(-c2cc(F)c([C@H]3[C@@H](O)C(=O)N3c3ccc4nc[nH]c4c3)c(F)c2)cn1.
What is the InChIKey of (3R,4S)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]-3-hydroxyazetidin-2-one?
The InChIKey is BOQUXDFBSVEPBG-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H15F2N5O2/c1-26-8-11(7-25-26)10-4-13(21)17(14(22)5-10)18-19(28)20(29)27(18)12-2-3-15-16(6-12)24-9-23-15/h2-9,18-19,28H,1H3,(H,23,24)/t18-,19+/m0/s1.
What are the key properties of (3R,4S)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]-3-hydroxyazetidin-2-one?
(3R,4S)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]-3-hydroxyazetidin-2-one has a molecular weight of 395.37 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]-3-hydroxyazetidin-2-one is sourced from PubChem (CID 167272158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).