(3S)-1-[2,6-dimethoxy-4-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]phenyl]-4,4,4-trifluoro-3-methylbutan-1-one

C24H23F3N4O3 — CID 158547193

IUPAC(3S)-1-[2,6-dimethoxy-4-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]phenyl]-4,4,4-trifluoro-3-methylbutan-1-one
SMILESCOc1cc(-n2cnc3cc(-c4cnn(C)c4)ccc32)cc(OC)c1C(=O)C[C@H](C)C(F)(F)F
InChIInChI=1S/C24H23F3N4O3/c1-14(24(25,26)27)7-20(32)23-21(33-3)9-17(10-22(23)34-4)31-13-28-18-8-15(5-6-19(18)31)16-11-29-30(2)12-16/h5-6,8-14H,7H2,1-4H3/t14-/m0/s1
InChIKeyHPGPIVPAKIPHRJ-AWEZNQCLSA-N
MW472.47 g/mol
LogP5.21
Rot. Bonds7

About (3S)-1-[2,6-dimethoxy-4-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]phenyl]-4,4,4-trifluoro-3-methylbutan-1-one

(3S)-1-[2,6-dimethoxy-4-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]phenyl]-4,4,4-trifluoro-3-methylbutan-1-one (PubChem CID 158547193) has the molecular formula C24H23F3N4O3 and a molecular weight of 472.47 g/mol. Its IUPAC name is (3S)-1-[2,6-dimethoxy-4-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]phenyl]-4,4,4-trifluoro-3-methylbutan-1-one.

Molecular Properties

Compound Name(3S)-1-[2,6-dimethoxy-4-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]phenyl]-4,4,4-trifluoro-3-methylbutan-1-one
PubChem CID158547193
Molecular FormulaC24H23F3N4O3
Molecular Weight472.47 g/mol
Exact Mass472.17
IUPAC Name(3S)-1-[2,6-dimethoxy-4-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]phenyl]-4,4,4-trifluoro-3-methylbutan-1-one
SMILESCOc1cc(-n2cnc3cc(-c4cnn(C)c4)ccc32)cc(OC)c1C(=O)C[C@H](C)C(F)(F)F
InChIInChI=1S/C24H23F3N4O3/c1-14(24(25,26)27)7-20(32)23-21(33-3)9-17(10-22(23)34-4)31-13-28-18-8-15(5-6-19(18)31)16-11-29-30(2)12-16/h5-6,8-14H,7H2,1-4H3/t14-/m0/s1
InChIKeyHPGPIVPAKIPHRJ-AWEZNQCLSA-N
XLogP5.21
TPSA71.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.47
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2,6-dimethoxy-4-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]phenyl]-4-methylsulfonylbutan-1-one
CID 162190094
2-cyclopropyl-1-[2-hydroxy-6-methoxy-4-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]phenyl]ethanone
CID 157062081
1-[4-[5-[1-(azetidin-3-yl)pyrazol-4-yl]benzimidazol-1-yl]-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one
CID 158904532
2-cyclobutyl-1-[4-[5-(1-ethylpyrazol-4-yl)benzimidazol-1-yl]-2,6-dimethoxyphenyl]ethanone
CID 161402113
2-[4-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]phenyl]acetic acid
CID 118559083
1-[4-[5-(aminomethyl)benzimidazol-1-yl]-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one
CID 158364413
4-[5-[6-(dimethylamino)-3-pyridinyl]benzimidazol-1-yl]-2,6-dimethoxy-N-(2,2,2-trifluoroethyl)benzamide
CID 150717959
2,6-dimethoxy-4-[5-(1-methylimidazol-2-yl)benzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide
CID 151038963
1-[3-(4-fluorophenyl)-5-(sulfinoamino)phenyl]-5-(1-methylpyrazol-4-yl)benzimidazole
CID 151698177
2,6-dimethoxy-4-[7-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]benzamide
CID 154636367
methyl 1-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]benzimidazole-5-carboxylate
CID 154636374
[2,6-dimethoxy-4-[5-(5-methyl-1H-pyrazol-4-yl)benzimidazol-1-yl]phenyl]-(3-ethyl-3-hydroxyazetidin-1-yl)methanone
CID 155162803

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2,6-dimethoxy-4-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]phenyl]-4,4,4-trifluoro-3-methylbutan-1-one?
The IUPAC name of (3S)-1-[2,6-dimethoxy-4-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]phenyl]-4,4,4-trifluoro-3-methylbutan-1-one (CID 158547193) is (3S)-1-[2,6-dimethoxy-4-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]phenyl]-4,4,4-trifluoro-3-methylbutan-1-one.
What is the SMILES notation for (3S)-1-[2,6-dimethoxy-4-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]phenyl]-4,4,4-trifluoro-3-methylbutan-1-one?
The canonical SMILES for (3S)-1-[2,6-dimethoxy-4-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]phenyl]-4,4,4-trifluoro-3-methylbutan-1-one is COc1cc(-n2cnc3cc(-c4cnn(C)c4)ccc32)cc(OC)c1C(=O)C[C@H](C)C(F)(F)F.
What is the InChIKey of (3S)-1-[2,6-dimethoxy-4-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]phenyl]-4,4,4-trifluoro-3-methylbutan-1-one?
The InChIKey is HPGPIVPAKIPHRJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H23F3N4O3/c1-14(24(25,26)27)7-20(32)23-21(33-3)9-17(10-22(23)34-4)31-13-28-18-8-15(5-6-19(18)31)16-11-29-30(2)12-16/h5-6,8-14H,7H2,1-4H3/t14-/m0/s1.
What are the key properties of (3S)-1-[2,6-dimethoxy-4-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]phenyl]-4,4,4-trifluoro-3-methylbutan-1-one?
(3S)-1-[2,6-dimethoxy-4-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]phenyl]-4,4,4-trifluoro-3-methylbutan-1-one has a molecular weight of 472.47 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2,6-dimethoxy-4-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]phenyl]-4,4,4-trifluoro-3-methylbutan-1-one is sourced from PubChem (CID 158547193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).