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

C23H16F5N5O — CID 167271372

IUPAC(3S,4S)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[2,6-difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]azetidin-2-one
SMILESO=C1[C@@H](C2CC2)[C@@H](c2c(F)cc(-c3cnn(C(F)(F)F)c3)cc2F)N1c1ccc2nc[nH]c2c1
InChIInChI=1S/C23H16F5N5O/c24-15-5-12(13-8-31-32(9-13)23(26,27)28)6-16(25)20(15)21-19(11-1-2-11)22(34)33(21)14-3-4-17-18(7-14)30-10-29-17/h3-11,19,21H,1-2H2,(H,29,30)/t19-,21-/m0/s1
InChIKeyNDMRJIPHKPQGFG-FPOVZHCZSA-N
MW473.41 g/mol
LogP5.30
Rot. Bonds4

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

(3S,4S)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[2,6-difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]azetidin-2-one (PubChem CID 167271372) has the molecular formula C23H16F5N5O and a molecular weight of 473.41 g/mol. Its IUPAC name is (3S,4S)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[2,6-difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]azetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[2,6-difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]azetidin-2-one
PubChem CID167271372
Molecular FormulaC23H16F5N5O
Molecular Weight473.41 g/mol
Exact Mass473.13
IUPAC Name(3S,4S)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[2,6-difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]azetidin-2-one
SMILESO=C1[C@@H](C2CC2)[C@@H](c2c(F)cc(-c3cnn(C(F)(F)F)c3)cc2F)N1c1ccc2nc[nH]c2c1
InChIInChI=1S/C23H16F5N5O/c24-15-5-12(13-8-31-32(9-13)23(26,27)28)6-16(25)20(15)21-19(11-1-2-11)22(34)33(21)14-3-4-17-18(7-14)30-10-29-17/h3-11,19,21H,1-2H2,(H,29,30)/t19-,21-/m0/s1
InChIKeyNDMRJIPHKPQGFG-FPOVZHCZSA-N
XLogP5.30
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.41
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[2,6-difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]azetidin-2-one?
The IUPAC name of (3S,4S)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[2,6-difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]azetidin-2-one (CID 167271372) is (3S,4S)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[2,6-difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]azetidin-2-one.
What is the SMILES notation for (3S,4S)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[2,6-difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]azetidin-2-one?
The canonical SMILES for (3S,4S)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[2,6-difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]azetidin-2-one is O=C1[C@@H](C2CC2)[C@@H](c2c(F)cc(-c3cnn(C(F)(F)F)c3)cc2F)N1c1ccc2nc[nH]c2c1.
What is the InChIKey of (3S,4S)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[2,6-difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]azetidin-2-one?
The InChIKey is NDMRJIPHKPQGFG-FPOVZHCZSA-N. The full InChI is InChI=1S/C23H16F5N5O/c24-15-5-12(13-8-31-32(9-13)23(26,27)28)6-16(25)20(15)21-19(11-1-2-11)22(34)33(21)14-3-4-17-18(7-14)30-10-29-17/h3-11,19,21H,1-2H2,(H,29,30)/t19-,21-/m0/s1.
What are the key properties of (3S,4S)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[2,6-difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]azetidin-2-one?
(3S,4S)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[2,6-difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]azetidin-2-one has a molecular weight of 473.41 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[2,6-difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]azetidin-2-one is sourced from PubChem (CID 167271372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).