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

C32H25F2N5O3 — CID 168904152

IUPAC5-[[5-[4-[4-[1-(2-aminoethyl)pyrazol-3-yl]phenyl]phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
SMILESCc1ccc(Oc2nc3c(F)c(-c4ccc(-c5ccc(-c6ccn(CCN)n6)cc5)cc4)c(F)cc3[nH]2)cc1C(=O)O
InChIInChI=1S/C32H25F2N5O3/c1-18-2-11-23(16-24(18)31(40)41)42-32-36-27-17-25(33)28(29(34)30(27)37-32)22-9-5-20(6-10-22)19-3-7-21(8-4-19)26-12-14-39(38-26)15-13-35/h2-12,14,16-17H,13,15,35H2,1H3,(H,36,37)(H,40,41)
InChIKeyHHQZWONRDQYTQK-UHFFFAOYSA-N
MW565.58 g/mol
LogP6.80
Rot. Bonds8

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

5-[[5-[4-[4-[1-(2-aminoethyl)pyrazol-3-yl]phenyl]phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (PubChem CID 168904152) has the molecular formula C32H25F2N5O3 and a molecular weight of 565.58 g/mol. Its IUPAC name is 5-[[5-[4-[4-[1-(2-aminoethyl)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-aminoethyl)pyrazol-3-yl]phenyl]phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
PubChem CID168904152
Molecular FormulaC32H25F2N5O3
Molecular Weight565.58 g/mol
Exact Mass565.19
IUPAC Name5-[[5-[4-[4-[1-(2-aminoethyl)pyrazol-3-yl]phenyl]phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
SMILESCc1ccc(Oc2nc3c(F)c(-c4ccc(-c5ccc(-c6ccn(CCN)n6)cc5)cc4)c(F)cc3[nH]2)cc1C(=O)O
InChIInChI=1S/C32H25F2N5O3/c1-18-2-11-23(16-24(18)31(40)41)42-32-36-27-17-25(33)28(29(34)30(27)37-32)22-9-5-20(6-10-22)19-3-7-21(8-4-19)26-12-14-39(38-26)15-13-35/h2-12,14,16-17H,13,15,35H2,1H3,(H,36,37)(H,40,41)
InChIKeyHHQZWONRDQYTQK-UHFFFAOYSA-N
XLogP6.80
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.58
LogP ≤ 56.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-[4-[4-[1-(2-aminoethyl)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-aminoethyl)pyrazol-3-yl]phenyl]phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid (CID 168904152) is 5-[[5-[4-[4-[1-(2-aminoethyl)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-aminoethyl)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-aminoethyl)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)n6)cc5)cc4)c(F)cc3[nH]2)cc1C(=O)O.
What is the InChIKey of 5-[[5-[4-[4-[1-(2-aminoethyl)pyrazol-3-yl]phenyl]phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
The InChIKey is HHQZWONRDQYTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25F2N5O3/c1-18-2-11-23(16-24(18)31(40)41)42-32-36-27-17-25(33)28(29(34)30(27)37-32)22-9-5-20(6-10-22)19-3-7-21(8-4-19)26-12-14-39(38-26)15-13-35/h2-12,14,16-17H,13,15,35H2,1H3,(H,36,37)(H,40,41).
What are the key properties of 5-[[5-[4-[4-[1-(2-aminoethyl)pyrazol-3-yl]phenyl]phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid?
5-[[5-[4-[4-[1-(2-aminoethyl)pyrazol-3-yl]phenyl]phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid has a molecular weight of 565.58 g/mol, XLogP of 6.80, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[4-[4-[1-(2-aminoethyl)pyrazol-3-yl]phenyl]phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid is sourced from PubChem (CID 168904152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).