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

C20H15F2N5O2 — CID 167272157

IUPAC(3S,4R)-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+/m1/s1
InChIKeyBOQUXDFBSVEPBG-MOPGFXCFSA-N
MW395.37 g/mol
LogP2.69
Rot. Bonds3

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

(3S,4R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]-3-hydroxyazetidin-2-one (PubChem CID 167272157) has the molecular formula C20H15F2N5O2 and a molecular weight of 395.37 g/mol. Its IUPAC name is (3S,4R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]-3-hydroxyazetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]-3-hydroxyazetidin-2-one
PubChem CID167272157
Molecular FormulaC20H15F2N5O2
Molecular Weight395.37 g/mol
Exact Mass395.12
IUPAC Name(3S,4R)-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+/m1/s1
InChIKeyBOQUXDFBSVEPBG-MOPGFXCFSA-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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Related Compounds

(3R,4R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-(oxetan-3-yl)azetidin-2-one
CID 167271335
(3S,4S)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[2,6-difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]azetidin-2-one
CID 167271372
(3R,4R)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[2,6-difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]azetidin-2-one
CID 167271373
(3R,4R)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[6-[1-(trifluoromethyl)pyrazol-4-yl]-3-pyridinyl]azetidin-2-one
CID 167271378
(3R,4R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-ethylazetidin-2-one
CID 167271395
(3S,4S)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-ethylazetidin-2-one
CID 167271396
(3R,4R)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[2-methyl-6-[1-(trifluoromethyl)pyrazol-4-yl]-3-pyridinyl]azetidin-2-one
CID 167271398
(3S,4S)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[2-methyl-6-[1-(trifluoromethyl)pyrazol-4-yl]-3-pyridinyl]azetidin-2-one
CID 167271399
(3R,4R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-(2,2,2-trifluoroethyl)azetidin-2-one
CID 167271400
(3R,4R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]-3-methylazetidin-2-one
CID 167271554
(3R,4R)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[2,6-difluoro-4-[4-(trifluoromethyl)triazol-2-yl]phenyl]azetidin-2-one
CID 167271572
(3S,4R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-3-methylazetidin-2-one
CID 167271579

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]-3-hydroxyazetidin-2-one?
The IUPAC name of (3S,4R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]-3-hydroxyazetidin-2-one (CID 167272157) is (3S,4R)-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 (3S,4R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]-3-hydroxyazetidin-2-one?
The canonical SMILES for (3S,4R)-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 (3S,4R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]-3-hydroxyazetidin-2-one?
The InChIKey is BOQUXDFBSVEPBG-MOPGFXCFSA-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+/m1/s1.
What are the key properties of (3S,4R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]-3-hydroxyazetidin-2-one?
(3S,4R)-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 (3S,4R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]-3-hydroxyazetidin-2-one is sourced from PubChem (CID 167272157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).