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

C21H17F2N5O — CID 167271554

IUPAC(3R,4R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]-3-methylazetidin-2-one
SMILESC[C@H]1C(=O)N(c2ccc3nc[nH]c3c2)[C@H]1c1c(F)cc(-c2cnn(C)c2)cc1F
InChIInChI=1S/C21H17F2N5O/c1-11-20(28(21(11)29)14-3-4-17-18(7-14)25-10-24-17)19-15(22)5-12(6-16(19)23)13-8-26-27(2)9-13/h3-11,20H,1-2H3,(H,24,25)/t11-,20-/m1/s1
InChIKeyRHVFFJNZCDBKHZ-BIBXISHDSA-N
MW393.40 g/mol
LogP3.97
Rot. Bonds3

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

(3R,4R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]-3-methylazetidin-2-one (PubChem CID 167271554) has the molecular formula C21H17F2N5O and a molecular weight of 393.40 g/mol. Its IUPAC name is (3R,4R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]-3-methylazetidin-2-one.

Molecular Properties

Compound Name(3R,4R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]-3-methylazetidin-2-one
PubChem CID167271554
Molecular FormulaC21H17F2N5O
Molecular Weight393.40 g/mol
Exact Mass393.14
IUPAC Name(3R,4R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]-3-methylazetidin-2-one
SMILESC[C@H]1C(=O)N(c2ccc3nc[nH]c3c2)[C@H]1c1c(F)cc(-c2cnn(C)c2)cc1F
InChIInChI=1S/C21H17F2N5O/c1-11-20(28(21(11)29)14-3-4-17-18(7-14)25-10-24-17)19-15(22)5-12(6-16(19)23)13-8-26-27(2)9-13/h3-11,20H,1-2H3,(H,24,25)/t11-,20-/m1/s1
InChIKeyRHVFFJNZCDBKHZ-BIBXISHDSA-N
XLogP3.97
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]-3-methylazetidin-2-one?
The IUPAC name of (3R,4R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]-3-methylazetidin-2-one (CID 167271554) is (3R,4R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]-3-methylazetidin-2-one.
What is the SMILES notation for (3R,4R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]-3-methylazetidin-2-one?
The canonical SMILES for (3R,4R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]-3-methylazetidin-2-one is C[C@H]1C(=O)N(c2ccc3nc[nH]c3c2)[C@H]1c1c(F)cc(-c2cnn(C)c2)cc1F.
What is the InChIKey of (3R,4R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]-3-methylazetidin-2-one?
The InChIKey is RHVFFJNZCDBKHZ-BIBXISHDSA-N. The full InChI is InChI=1S/C21H17F2N5O/c1-11-20(28(21(11)29)14-3-4-17-18(7-14)25-10-24-17)19-15(22)5-12(6-16(19)23)13-8-26-27(2)9-13/h3-11,20H,1-2H3,(H,24,25)/t11-,20-/m1/s1.
What are the key properties of (3R,4R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]-3-methylazetidin-2-one?
(3R,4R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]-3-methylazetidin-2-one has a molecular weight of 393.40 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]-3-methylazetidin-2-one is sourced from PubChem (CID 167271554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).