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

C20H13F4N5O — CID 170403461

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

(4S)-1-(3H-benzimidazol-5-yl)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2,6-difluorophenyl]azetidin-2-one (PubChem CID 170403461) has the molecular formula C20H13F4N5O and a molecular weight of 415.35 g/mol. Its IUPAC name is (4S)-1-(3H-benzimidazol-5-yl)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2,6-difluorophenyl]azetidin-2-one.

Molecular Properties

• Compound Name: (4S)-1-(3H-benzimidazol-5-yl)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2,6-difluorophenyl]azetidin-2-one
• PubChem CID: 170403461
• Molecular Formula: C20H13F4N5O
• Molecular Weight: 415.35 g/mol
• Exact Mass: 415.11
• IUPAC Name: (4S)-1-(3H-benzimidazol-5-yl)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2,6-difluorophenyl]azetidin-2-one
• SMILES: O=C1C[C@@H](c2c(F)cc(-c3cnn(C(F)F)c3)cc2F)N1c1ccc2nc[nH]c2c1
• InChI: InChI=1S/C20H13F4N5O/c21-13-3-10(11-7-27-28(8-11)20(23)24)4-14(22)19(13)17-6-18(30)29(17)12-1-2-15-16(5-12)26-9-25-15/h1-5,7-9,17,20H,6H2,(H,25,26)/t17-/m0/s1
• InChIKey: RXNYNGORRAMUQE-KRWDZBQOSA-N
• XLogP: 4.58
• TPSA: 66.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.35
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(3H-benzimidazol-5-yl)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2,6-difluorophenyl]azetidin-2-one?

The IUPAC name of (4S)-1-(3H-benzimidazol-5-yl)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2,6-difluorophenyl]azetidin-2-one (CID 170403461) is (4S)-1-(3H-benzimidazol-5-yl)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2,6-difluorophenyl]azetidin-2-one.

What is the SMILES notation for (4S)-1-(3H-benzimidazol-5-yl)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2,6-difluorophenyl]azetidin-2-one?

The canonical SMILES for (4S)-1-(3H-benzimidazol-5-yl)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2,6-difluorophenyl]azetidin-2-one is O=C1C[C@@H](c2c(F)cc(-c3cnn(C(F)F)c3)cc2F)N1c1ccc2nc[nH]c2c1.

What is the InChIKey of (4S)-1-(3H-benzimidazol-5-yl)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2,6-difluorophenyl]azetidin-2-one?

The InChIKey is RXNYNGORRAMUQE-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H13F4N5O/c21-13-3-10(11-7-27-28(8-11)20(23)24)4-14(22)19(13)17-6-18(30)29(17)12-1-2-15-16(5-12)26-9-25-15/h1-5,7-9,17,20H,6H2,(H,25,26)/t17-/m0/s1.

What are the key properties of (4S)-1-(3H-benzimidazol-5-yl)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2,6-difluorophenyl]azetidin-2-one?

(4S)-1-(3H-benzimidazol-5-yl)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2,6-difluorophenyl]azetidin-2-one has a molecular weight of 415.35 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-1-(3H-benzimidazol-5-yl)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2,6-difluorophenyl]azetidin-2-one is sourced from PubChem (CID 170403461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).