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

C23H19F2N5O2 — CID 170400617

IUPAC(3S,4S)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]-3-(oxetan-3-yl)azetidin-2-one
SMILESCn1cc(-c2cc(F)c([C@@H]3[C@H](C4COC4)C(=O)N3c3ccc4nc[nH]c4c3)c(F)c2)cn1
InChIInChI=1S/C23H19F2N5O2/c1-29-8-13(7-28-29)12-4-16(24)21(17(25)5-12)22-20(14-9-32-10-14)23(31)30(22)15-2-3-18-19(6-15)27-11-26-18/h2-8,11,14,20,22H,9-10H2,1H3,(H,26,27)/t20-,22-/m0/s1
InChIKeySLTNPZXYVCCEKM-UNMCSNQZSA-N
MW435.43 g/mol
LogP3.59
Rot. Bonds4

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

(3S,4S)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]-3-(oxetan-3-yl)azetidin-2-one (PubChem CID 170400617) has the molecular formula C23H19F2N5O2 and a molecular weight of 435.43 g/mol. Its IUPAC name is (3S,4S)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]-3-(oxetan-3-yl)azetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]-3-(oxetan-3-yl)azetidin-2-one
PubChem CID170400617
Molecular FormulaC23H19F2N5O2
Molecular Weight435.43 g/mol
Exact Mass435.15
IUPAC Name(3S,4S)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]-3-(oxetan-3-yl)azetidin-2-one
SMILESCn1cc(-c2cc(F)c([C@@H]3[C@H](C4COC4)C(=O)N3c3ccc4nc[nH]c4c3)c(F)c2)cn1
InChIInChI=1S/C23H19F2N5O2/c1-29-8-13(7-28-29)12-4-16(24)21(17(25)5-12)22-20(14-9-32-10-14)23(31)30(22)15-2-3-18-19(6-15)27-11-26-18/h2-8,11,14,20,22H,9-10H2,1H3,(H,26,27)/t20-,22-/m0/s1
InChIKeySLTNPZXYVCCEKM-UNMCSNQZSA-N
XLogP3.59
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.43
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,4S)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]-3-(oxetan-3-yl)azetidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]-3-(oxetan-3-yl)azetidin-2-one?
The IUPAC name of (3S,4S)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]-3-(oxetan-3-yl)azetidin-2-one (CID 170400617) is (3S,4S)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]-3-(oxetan-3-yl)azetidin-2-one.
What is the SMILES notation for (3S,4S)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]-3-(oxetan-3-yl)azetidin-2-one?
The canonical SMILES for (3S,4S)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]-3-(oxetan-3-yl)azetidin-2-one is Cn1cc(-c2cc(F)c([C@@H]3[C@H](C4COC4)C(=O)N3c3ccc4nc[nH]c4c3)c(F)c2)cn1.
What is the InChIKey of (3S,4S)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]-3-(oxetan-3-yl)azetidin-2-one?
The InChIKey is SLTNPZXYVCCEKM-UNMCSNQZSA-N. The full InChI is InChI=1S/C23H19F2N5O2/c1-29-8-13(7-28-29)12-4-16(24)21(17(25)5-12)22-20(14-9-32-10-14)23(31)30(22)15-2-3-18-19(6-15)27-11-26-18/h2-8,11,14,20,22H,9-10H2,1H3,(H,26,27)/t20-,22-/m0/s1.
What are the key properties of (3S,4S)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]-3-(oxetan-3-yl)azetidin-2-one?
(3S,4S)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]-3-(oxetan-3-yl)azetidin-2-one has a molecular weight of 435.43 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 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-[2,6-difluoro-4-(1-methylpyrazol-4-yl)phenyl]-3-(oxetan-3-yl)azetidin-2-one is sourced from PubChem (CID 170400617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).