(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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Related Compounds

1-[4-[(1~{R})-1-[2-[[5-[1-(cyclopropylmethyl)pyrazol-4-yl]-1~{H}-benzimidazol-2-yl]amino]pyridin-4-yl]ethyl]piperazin-1-yl]-3,3,3-tris(fluoranyl)propan-1-one
CID 145714274
3-ethyl-1-[7-(1H-pyrazol-1-yl)-5-(pyridin-3-yl)-1H-1,3-benzodiazol-2-yl]urea
CID 11314018
3-ethyl-1-[7-(1H-pyrazol-1-yl)-5-(pyrimidin-5-yl)-1H-1,3-benzodiazol-2-yl]urea
CID 11393909
N-[2-[methyl(propan-2-yl)amino]-3H-benzimidazol-5-yl]-3-[5-(trifluoromethyl)pyridin-2-yl]propanamide
CID 44143502
2-methyl-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7-[[(1S)-2-methyl-1-pyridin-2-ylpropyl]amino]-4H-pyrazolo[4,3-b]pyridin-5-one
CID 138661878
N-[4-(1H-benzimidazol-2-yl)phenyl]-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidine-3-carboxamide
CID 24818949
US11098041, Example 15
CID 121249963
1-[4-[[2-[[6-(1-ethylpyrazol-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
CID 129245517
1-[4-[[2-[[6-[1-(cyclopropylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]pyridin-4-yl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
CID 129245795
3,3,3-trifluoro-1-[4-[[2-[[6-(1-methylpyrazol-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one
CID 129246130
(4S)-1-[(4-amino-7-pyrazol-1-yl-3H-imidazo[4,5-c]quinolin-2-yl)methyl]-4-phenylpyrrolidin-2-one
CID 137516341
N-[(2-fluoro-4-methylphenyl)methyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
CID 118696824

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).