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

C23H19F3N6O — CID 167271399

IUPAC(3S,4S)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[2-methyl-6-[1-(trifluoromethyl)pyrazol-4-yl]-3-pyridinyl]azetidin-2-one
SMILESCc1nc(-c2cnn(C(F)(F)F)c2)ccc1[C@@H]1[C@H](C2CC2)C(=O)N1c1ccc2nc[nH]c2c1
InChIInChI=1S/C23H19F3N6O/c1-12-16(5-7-17(30-12)14-9-29-31(10-14)23(24,25)26)21-20(13-2-3-13)22(33)32(21)15-4-6-18-19(8-15)28-11-27-18/h4-11,13,20-21H,2-3H2,1H3,(H,27,28)/t20-,21+/m0/s1
InChIKeyDJPDLPCEBINELX-LEWJYISDSA-N
MW452.44 g/mol
LogP4.72
Rot. Bonds4

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

(3S,4S)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[2-methyl-6-[1-(trifluoromethyl)pyrazol-4-yl]-3-pyridinyl]azetidin-2-one (PubChem CID 167271399) has the molecular formula C23H19F3N6O and a molecular weight of 452.44 g/mol. Its IUPAC name is (3S,4S)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[2-methyl-6-[1-(trifluoromethyl)pyrazol-4-yl]-3-pyridinyl]azetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[2-methyl-6-[1-(trifluoromethyl)pyrazol-4-yl]-3-pyridinyl]azetidin-2-one
PubChem CID167271399
Molecular FormulaC23H19F3N6O
Molecular Weight452.44 g/mol
Exact Mass452.16
IUPAC Name(3S,4S)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[2-methyl-6-[1-(trifluoromethyl)pyrazol-4-yl]-3-pyridinyl]azetidin-2-one
SMILESCc1nc(-c2cnn(C(F)(F)F)c2)ccc1[C@@H]1[C@H](C2CC2)C(=O)N1c1ccc2nc[nH]c2c1
InChIInChI=1S/C23H19F3N6O/c1-12-16(5-7-17(30-12)14-9-29-31(10-14)23(24,25)26)21-20(13-2-3-13)22(33)32(21)15-4-6-18-19(8-15)28-11-27-18/h4-11,13,20-21H,2-3H2,1H3,(H,27,28)/t20-,21+/m0/s1
InChIKeyDJPDLPCEBINELX-LEWJYISDSA-N
XLogP4.72
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 54.72
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-[2-methyl-6-[1-(trifluoromethyl)pyrazol-4-yl]-3-pyridinyl]azetidin-2-one?
The IUPAC name of (3S,4S)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[2-methyl-6-[1-(trifluoromethyl)pyrazol-4-yl]-3-pyridinyl]azetidin-2-one (CID 167271399) is (3S,4S)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[2-methyl-6-[1-(trifluoromethyl)pyrazol-4-yl]-3-pyridinyl]azetidin-2-one.
What is the SMILES notation for (3S,4S)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[2-methyl-6-[1-(trifluoromethyl)pyrazol-4-yl]-3-pyridinyl]azetidin-2-one?
The canonical SMILES for (3S,4S)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[2-methyl-6-[1-(trifluoromethyl)pyrazol-4-yl]-3-pyridinyl]azetidin-2-one is Cc1nc(-c2cnn(C(F)(F)F)c2)ccc1[C@@H]1[C@H](C2CC2)C(=O)N1c1ccc2nc[nH]c2c1.
What is the InChIKey of (3S,4S)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[2-methyl-6-[1-(trifluoromethyl)pyrazol-4-yl]-3-pyridinyl]azetidin-2-one?
The InChIKey is DJPDLPCEBINELX-LEWJYISDSA-N. The full InChI is InChI=1S/C23H19F3N6O/c1-12-16(5-7-17(30-12)14-9-29-31(10-14)23(24,25)26)21-20(13-2-3-13)22(33)32(21)15-4-6-18-19(8-15)28-11-27-18/h4-11,13,20-21H,2-3H2,1H3,(H,27,28)/t20-,21+/m0/s1.
What are the key properties of (3S,4S)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[2-methyl-6-[1-(trifluoromethyl)pyrazol-4-yl]-3-pyridinyl]azetidin-2-one?
(3S,4S)-1-(3H-benzimidazol-5-yl)-3-cyclopropyl-4-[2-methyl-6-[1-(trifluoromethyl)pyrazol-4-yl]-3-pyridinyl]azetidin-2-one has a molecular weight of 452.44 g/mol, XLogP of 4.72, 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-[2-methyl-6-[1-(trifluoromethyl)pyrazol-4-yl]-3-pyridinyl]azetidin-2-one is sourced from PubChem (CID 167271399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).