5-[[5-[4-[4-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]phenyl]phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid

C34H29F2N5O3 — CID 168904353

IUPAC5-[[5-[4-[4-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]phenyl]phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
SMILESCc1ccc(Oc2nc3c(F)c(-c4ccc(-c5ccc(-c6ccn(CCN(C)C)n6)cc5)cc4)c(F)cc3[nH]2)cc1C(=O)O
InChIInChI=1S/C34H29F2N5O3/c1-20-4-13-25(18-26(20)33(42)43)44-34-37-29-19-27(35)30(31(36)32(29)38-34)24-11-7-22(8-12-24)21-5-9-23(10-6-21)28-14-15-41(39-28)17-16-40(2)3/h4-15,18-19H,16-17H2,1-3H3,(H,37,38)(H,42,43)
InChIKeyWWDCGDIUMRZVPV-UHFFFAOYSA-N
MW593.63 g/mol
LogP7.40
Rot. Bonds9

About 5-[[5-[4-[4-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]phenyl]phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid

5-[[5-[4-[4-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]phenyl]phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (PubChem CID 168904353) has the molecular formula C34H29F2N5O3 and a molecular weight of 593.63 g/mol. Its IUPAC name is 5-[[5-[4-[4-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]phenyl]phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[[5-[4-[4-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]phenyl]phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
PubChem CID168904353
Molecular FormulaC34H29F2N5O3
Molecular Weight593.63 g/mol
Exact Mass593.22
IUPAC Name5-[[5-[4-[4-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]phenyl]phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
SMILESCc1ccc(Oc2nc3c(F)c(-c4ccc(-c5ccc(-c6ccn(CCN(C)C)n6)cc5)cc4)c(F)cc3[nH]2)cc1C(=O)O
InChIInChI=1S/C34H29F2N5O3/c1-20-4-13-25(18-26(20)33(42)43)44-34-37-29-19-27(35)30(31(36)32(29)38-34)24-11-7-22(8-12-24)21-5-9-23(10-6-21)28-14-15-41(39-28)17-16-40(2)3/h4-15,18-19H,16-17H2,1-3H3,(H,37,38)(H,42,43)
InChIKeyWWDCGDIUMRZVPV-UHFFFAOYSA-N
XLogP7.40
TPSA96.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.63
LogP ≤ 57.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[6-chloro-5-[4-(1H-pyrazol-5-yl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 70903174
benzyl 2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3H-benzimidazole-5-carboxylate
CID 122189107
1-[5-(4-Benzyloxy-phenyl)-1H-benzoimidazol-2-yl]-1H-
CID 44482438
1-[5-(3-Benzyloxy-phenyl)-1H-benzoimidazol-2-yl]-1H-
CID 44482439
2-[1-Ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazol-5-yl]-4-methoxybenzaldehyde
CID 20811964
5-{[6-fluoro-5-(2'-hydroxybiphenyl-4-yl)-1H-benzimidazol-2-yl]oxy}-2-methylbenzoic acid
CID 45102606
5-[4,6-Difluoro-5-(1-methyl-1H-indol-5-yl)-1H-benzoimidazol-2-yloxy]-2-methyl-benzoic acid
CID 45256863
4'-[2-(3-carboxy-4-methylphenoxy)-6-fluoro-1H-benzimidazol-5-yl]biphenyl-4-carboxylic acid
CID 45256866
5-[[6-fluoro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 59267445
5-[[6-fluoro-5-(4-morpholin-4-ylphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 59267517
5-[[6-fluoro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 59267620
4-[4-[6-fluoro-2-(3-formyl-4-methylphenoxy)-1H-benzimidazol-5-yl]phenyl]benzoic acid
CID 59267799

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[4-[4-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]phenyl]phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The IUPAC name of 5-[[5-[4-[4-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]phenyl]phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (CID 168904353) is 5-[[5-[4-[4-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]phenyl]phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid.
What is the SMILES notation for 5-[[5-[4-[4-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]phenyl]phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The canonical SMILES for 5-[[5-[4-[4-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]phenyl]phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is Cc1ccc(Oc2nc3c(F)c(-c4ccc(-c5ccc(-c6ccn(CCN(C)C)n6)cc5)cc4)c(F)cc3[nH]2)cc1C(=O)O.
What is the InChIKey of 5-[[5-[4-[4-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]phenyl]phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The InChIKey is WWDCGDIUMRZVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29F2N5O3/c1-20-4-13-25(18-26(20)33(42)43)44-34-37-29-19-27(35)30(31(36)32(29)38-34)24-11-7-22(8-12-24)21-5-9-23(10-6-21)28-14-15-41(39-28)17-16-40(2)3/h4-15,18-19H,16-17H2,1-3H3,(H,37,38)(H,42,43).
What are the key properties of 5-[[5-[4-[4-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]phenyl]phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
5-[[5-[4-[4-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]phenyl]phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid has a molecular weight of 593.63 g/mol, XLogP of 7.40, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[4-[4-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]phenyl]phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is sourced from PubChem (CID 168904353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).