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

C22H17F3N6O — CID 167271598

IUPAC(3S,4S)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[5-[1-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]azetidin-2-one
SMILESO=C1[C@@H](C2CC2)[C@@H](c2ccc(-c3cnn(C(F)(F)F)c3)cn2)N1c1ccc2nc[nH]c2c1
InChIInChI=1S/C22H17F3N6O/c23-22(24,25)30-10-14(9-29-30)13-3-5-17(26-8-13)20-19(12-1-2-12)21(32)31(20)15-4-6-16-18(7-15)28-11-27-16/h3-12,19-20H,1-2H2,(H,27,28)/t19-,20+/m0/s1
InChIKeyJOVXPYDPZWALEI-VQTJNVASSA-N
MW438.41 g/mol
LogP4.41
Rot. Bonds4

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

(3S,4S)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[5-[1-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]azetidin-2-one (PubChem CID 167271598) has the molecular formula C22H17F3N6O and a molecular weight of 438.41 g/mol. Its IUPAC name is (3S,4S)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[5-[1-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]azetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[5-[1-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]azetidin-2-one
PubChem CID167271598
Molecular FormulaC22H17F3N6O
Molecular Weight438.41 g/mol
Exact Mass438.14
IUPAC Name(3S,4S)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[5-[1-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]azetidin-2-one
SMILESO=C1[C@@H](C2CC2)[C@@H](c2ccc(-c3cnn(C(F)(F)F)c3)cn2)N1c1ccc2nc[nH]c2c1
InChIInChI=1S/C22H17F3N6O/c23-22(24,25)30-10-14(9-29-30)13-3-5-17(26-8-13)20-19(12-1-2-12)21(32)31(20)15-4-6-16-18(7-15)28-11-27-16/h3-12,19-20H,1-2H2,(H,27,28)/t19-,20+/m0/s1
InChIKeyJOVXPYDPZWALEI-VQTJNVASSA-N
XLogP4.41
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.41
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[5-[1-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]azetidin-2-one?
The IUPAC name of (3S,4S)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[5-[1-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]azetidin-2-one (CID 167271598) is (3S,4S)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[5-[1-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]azetidin-2-one.
What is the SMILES notation for (3S,4S)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[5-[1-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]azetidin-2-one?
The canonical SMILES for (3S,4S)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[5-[1-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]azetidin-2-one is O=C1[C@@H](C2CC2)[C@@H](c2ccc(-c3cnn(C(F)(F)F)c3)cn2)N1c1ccc2nc[nH]c2c1.
What is the InChIKey of (3S,4S)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[5-[1-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]azetidin-2-one?
The InChIKey is JOVXPYDPZWALEI-VQTJNVASSA-N. The full InChI is InChI=1S/C22H17F3N6O/c23-22(24,25)30-10-14(9-29-30)13-3-5-17(26-8-13)20-19(12-1-2-12)21(32)31(20)15-4-6-16-18(7-15)28-11-27-16/h3-12,19-20H,1-2H2,(H,27,28)/t19-,20+/m0/s1.
What are the key properties of (3S,4S)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[5-[1-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]azetidin-2-one?
(3S,4S)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[5-[1-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]azetidin-2-one has a molecular weight of 438.41 g/mol, XLogP of 4.41, 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)-3-cyclopropyl-4-[5-[1-(trifluoromethyl)pyrazol-4-yl]-2-pyridinyl]azetidin-2-one is sourced from PubChem (CID 167271598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).