(3S,4S)-1-(3H-benzimidazol-5-yl)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2,6-difluorophenyl]-3-hydroxyazetidin-2-one

C20H13F4N5O2 — CID 168817643

IUPAC(3S,4S)-1-(3H-benzimidazol-5-yl)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2,6-difluorophenyl]-3-hydroxyazetidin-2-one
SMILESO=C1[C@@H](O)[C@H](c2c(F)cc(-c3cnn(C(F)F)c3)cc2F)N1c1ccc2nc[nH]c2c1
InChIInChI=1S/C20H13F4N5O2/c21-12-3-9(10-6-27-28(7-10)20(23)24)4-13(22)16(12)17-18(30)19(31)29(17)11-1-2-14-15(5-11)26-8-25-14/h1-8,17-18,20,30H,(H,25,26)/t17-,18-/m0/s1
InChIKeyUFGUAXKGGZSGIA-ROUUACIJSA-N
MW431.35 g/mol
LogP3.55
Rot. Bonds4

About (3S,4S)-1-(3H-benzimidazol-5-yl)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2,6-difluorophenyl]-3-hydroxyazetidin-2-one

(3S,4S)-1-(3H-benzimidazol-5-yl)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2,6-difluorophenyl]-3-hydroxyazetidin-2-one (PubChem CID 168817643) has the molecular formula C20H13F4N5O2 and a molecular weight of 431.35 g/mol. Its IUPAC name is (3S,4S)-1-(3H-benzimidazol-5-yl)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2,6-difluorophenyl]-3-hydroxyazetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-1-(3H-benzimidazol-5-yl)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2,6-difluorophenyl]-3-hydroxyazetidin-2-one
PubChem CID168817643
Molecular FormulaC20H13F4N5O2
Molecular Weight431.35 g/mol
Exact Mass431.10
IUPAC Name(3S,4S)-1-(3H-benzimidazol-5-yl)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2,6-difluorophenyl]-3-hydroxyazetidin-2-one
SMILESO=C1[C@@H](O)[C@H](c2c(F)cc(-c3cnn(C(F)F)c3)cc2F)N1c1ccc2nc[nH]c2c1
InChIInChI=1S/C20H13F4N5O2/c21-12-3-9(10-6-27-28(7-10)20(23)24)4-13(22)16(12)17-18(30)19(31)29(17)11-1-2-14-15(5-11)26-8-25-14/h1-8,17-18,20,30H,(H,25,26)/t17-,18-/m0/s1
InChIKeyUFGUAXKGGZSGIA-ROUUACIJSA-N
XLogP3.55
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.35
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(3H-benzimidazol-5-yl)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2,6-difluorophenyl]-3-hydroxyazetidin-2-one?
The IUPAC name of (3S,4S)-1-(3H-benzimidazol-5-yl)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2,6-difluorophenyl]-3-hydroxyazetidin-2-one (CID 168817643) is (3S,4S)-1-(3H-benzimidazol-5-yl)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2,6-difluorophenyl]-3-hydroxyazetidin-2-one.
What is the SMILES notation for (3S,4S)-1-(3H-benzimidazol-5-yl)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2,6-difluorophenyl]-3-hydroxyazetidin-2-one?
The canonical SMILES for (3S,4S)-1-(3H-benzimidazol-5-yl)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2,6-difluorophenyl]-3-hydroxyazetidin-2-one is O=C1[C@@H](O)[C@H](c2c(F)cc(-c3cnn(C(F)F)c3)cc2F)N1c1ccc2nc[nH]c2c1.
What is the InChIKey of (3S,4S)-1-(3H-benzimidazol-5-yl)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2,6-difluorophenyl]-3-hydroxyazetidin-2-one?
The InChIKey is UFGUAXKGGZSGIA-ROUUACIJSA-N. The full InChI is InChI=1S/C20H13F4N5O2/c21-12-3-9(10-6-27-28(7-10)20(23)24)4-13(22)16(12)17-18(30)19(31)29(17)11-1-2-14-15(5-11)26-8-25-14/h1-8,17-18,20,30H,(H,25,26)/t17-,18-/m0/s1.
What are the key properties of (3S,4S)-1-(3H-benzimidazol-5-yl)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2,6-difluorophenyl]-3-hydroxyazetidin-2-one?
(3S,4S)-1-(3H-benzimidazol-5-yl)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2,6-difluorophenyl]-3-hydroxyazetidin-2-one has a molecular weight of 431.35 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(3H-benzimidazol-5-yl)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2,6-difluorophenyl]-3-hydroxyazetidin-2-one is sourced from PubChem (CID 168817643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).