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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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).