(3R,4R)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[4-[4-(1,1-difluoroethyl)pyrazol-1-yl]-2,6-difluorophenyl]azetidin-2-one

C24H19F4N5O — CID 167272842

IUPAC(3R,4R)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[4-[4-(1,1-difluoroethyl)pyrazol-1-yl]-2,6-difluorophenyl]azetidin-2-one
SMILESCC(F)(F)c1cnn(-c2cc(F)c([C@H]3[C@@H](C4CC4)C(=O)N3c3ccc4nc[nH]c4c3)c(F)c2)c1
InChIInChI=1S/C24H19F4N5O/c1-24(27,28)13-9-31-32(10-13)15-6-16(25)21(17(26)7-15)22-20(12-2-3-12)23(34)33(22)14-4-5-18-19(8-14)30-11-29-18/h4-12,20,22H,2-3H2,1H3,(H,29,30)/t20-,22-/m1/s1
InChIKeyBPSWCVZUSCVPLQ-IFMALSPDSA-N
MW469.44 g/mol
LogP5.25
Rot. Bonds5

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

(3R,4R)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[4-[4-(1,1-difluoroethyl)pyrazol-1-yl]-2,6-difluorophenyl]azetidin-2-one (PubChem CID 167272842) has the molecular formula C24H19F4N5O and a molecular weight of 469.44 g/mol. Its IUPAC name is (3R,4R)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[4-[4-(1,1-difluoroethyl)pyrazol-1-yl]-2,6-difluorophenyl]azetidin-2-one.

Molecular Properties

Compound Name(3R,4R)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[4-[4-(1,1-difluoroethyl)pyrazol-1-yl]-2,6-difluorophenyl]azetidin-2-one
PubChem CID167272842
Molecular FormulaC24H19F4N5O
Molecular Weight469.44 g/mol
Exact Mass469.15
IUPAC Name(3R,4R)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[4-[4-(1,1-difluoroethyl)pyrazol-1-yl]-2,6-difluorophenyl]azetidin-2-one
SMILESCC(F)(F)c1cnn(-c2cc(F)c([C@H]3[C@@H](C4CC4)C(=O)N3c3ccc4nc[nH]c4c3)c(F)c2)c1
InChIInChI=1S/C24H19F4N5O/c1-24(27,28)13-9-31-32(10-13)15-6-16(25)21(17(26)7-15)22-20(12-2-3-12)23(34)33(22)14-4-5-18-19(8-14)30-11-29-18/h4-12,20,22H,2-3H2,1H3,(H,29,30)/t20-,22-/m1/s1
InChIKeyBPSWCVZUSCVPLQ-IFMALSPDSA-N
XLogP5.25
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.44
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]-3-methylazetidin-2-one
CID 167272190
(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
1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[2-methyl-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]azetidin-2-one
CID 167272330
(3S,4S)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[2-methyl-6-[4-(trifluoromethyl)-4H-imidazol-1-ium-1-yl]-3-pyridinyl]azetidin-2-one
CID 176756503
1-(3H-benzimidazol-5-yl)-4-[2,6-difluoro-4-(2-hydroxy-2-methylpropoxy)phenyl]-3-methylazetidin-2-one
CID 167271539
(3R,4R)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[4-[(E)-1-[(methylideneamino)-(trifluoromethyl)amino]prop-1-en-2-yl]-2-(trifluoromethyl)phenyl]azetidin-2-one
CID 167271578
1-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropropoxy)-2,6-difluorophenyl]-3-(hydroxymethyl)azetidin-2-one
CID 167271312
1-(3H-benzimidazol-5-yl)-5-tert-butylimidazolidin-2-one
CID 51030777
1-(3H-benzimidazol-5-yl)-5-[2-fluoro-5-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
CID 46181119
(4S)-1-(3H-benzimidazol-5-yl)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2,6-difluorophenyl]azetidin-2-one
CID 170403461
(4S)-3-(3H-benzimidazol-5-yl)-4-[2-fluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-1,3-oxazolidin-2-one
CID 172563095
1-(3H-benzimidazol-5-yl)-5-(2-chloro-3,6-difluorophenyl)-4-methylpyrrolidine-2,3-dione
CID 90950346

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[4-[4-(1,1-difluoroethyl)pyrazol-1-yl]-2,6-difluorophenyl]azetidin-2-one?
The IUPAC name of (3R,4R)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[4-[4-(1,1-difluoroethyl)pyrazol-1-yl]-2,6-difluorophenyl]azetidin-2-one (CID 167272842) is (3R,4R)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[4-[4-(1,1-difluoroethyl)pyrazol-1-yl]-2,6-difluorophenyl]azetidin-2-one.
What is the SMILES notation for (3R,4R)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[4-[4-(1,1-difluoroethyl)pyrazol-1-yl]-2,6-difluorophenyl]azetidin-2-one?
The canonical SMILES for (3R,4R)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[4-[4-(1,1-difluoroethyl)pyrazol-1-yl]-2,6-difluorophenyl]azetidin-2-one is CC(F)(F)c1cnn(-c2cc(F)c([C@H]3[C@@H](C4CC4)C(=O)N3c3ccc4nc[nH]c4c3)c(F)c2)c1.
What is the InChIKey of (3R,4R)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[4-[4-(1,1-difluoroethyl)pyrazol-1-yl]-2,6-difluorophenyl]azetidin-2-one?
The InChIKey is BPSWCVZUSCVPLQ-IFMALSPDSA-N. The full InChI is InChI=1S/C24H19F4N5O/c1-24(27,28)13-9-31-32(10-13)15-6-16(25)21(17(26)7-15)22-20(12-2-3-12)23(34)33(22)14-4-5-18-19(8-14)30-11-29-18/h4-12,20,22H,2-3H2,1H3,(H,29,30)/t20-,22-/m1/s1.
What are the key properties of (3R,4R)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[4-[4-(1,1-difluoroethyl)pyrazol-1-yl]-2,6-difluorophenyl]azetidin-2-one?
(3R,4R)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[4-[4-(1,1-difluoroethyl)pyrazol-1-yl]-2,6-difluorophenyl]azetidin-2-one has a molecular weight of 469.44 g/mol, XLogP of 5.25, 5 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)-3-cyclopropyl-4-[4-[4-(1,1-difluoroethyl)pyrazol-1-yl]-2,6-difluorophenyl]azetidin-2-one is sourced from PubChem (CID 167272842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).