2-[4-[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]-3,5-dimethylpyrazol-1-yl]acetic acid

C34H31N5O5 — CID 166549681

IUPAC2-[4-[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]-3,5-dimethylpyrazol-1-yl]acetic acid
SMILESCc1nn(CC(=O)O)c(C)c1-c1ccc2c(c1)n(C)c(=O)n2-c1ccc(OCc2ccccc2)nc1OCc1ccccc1
InChIInChI=1S/C34H31N5O5/c1-22-32(23(2)38(36-22)19-31(40)41)26-14-15-27-29(18-26)37(3)34(42)39(27)28-16-17-30(43-20-24-10-6-4-7-11-24)35-33(28)44-21-25-12-8-5-9-13-25/h4-18H,19-21H2,1-3H3,(H,40,41)
InChIKeyTYZAURWSFIDSJE-UHFFFAOYSA-N
MW589.65 g/mol
LogP5.45
Rot. Bonds10

About 2-[4-[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]-3,5-dimethylpyrazol-1-yl]acetic acid

2-[4-[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]-3,5-dimethylpyrazol-1-yl]acetic acid (PubChem CID 166549681) has the molecular formula C34H31N5O5 and a molecular weight of 589.65 g/mol. Its IUPAC name is 2-[4-[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]-3,5-dimethylpyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]-3,5-dimethylpyrazol-1-yl]acetic acid
PubChem CID166549681
Molecular FormulaC34H31N5O5
Molecular Weight589.65 g/mol
Exact Mass589.23
IUPAC Name2-[4-[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]-3,5-dimethylpyrazol-1-yl]acetic acid
SMILESCc1nn(CC(=O)O)c(C)c1-c1ccc2c(c1)n(C)c(=O)n2-c1ccc(OCc2ccccc2)nc1OCc1ccccc1
InChIInChI=1S/C34H31N5O5/c1-22-32(23(2)38(36-22)19-31(40)41)26-14-15-27-29(18-26)37(3)34(42)39(27)28-16-17-30(43-20-24-10-6-4-7-11-24)35-33(28)44-21-25-12-8-5-9-13-25/h4-18H,19-21H2,1-3H3,(H,40,41)
InChIKeyTYZAURWSFIDSJE-UHFFFAOYSA-N
XLogP5.45
TPSA113.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.65
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[1-[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]-3-methylpiperidin-4-yl]acetic acid
CID 166549512
tert-butyl 3-[[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]amino]azetidine-1-carboxylate
CID 156508191
CID 163862354
CID 163862354
tert-butyl N-[[1-[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]carbamate
CID 156507454
tert-butyl 4-[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]-3-fluoropiperidine-1-carboxylate
CID 156508122
2-[4-(4-ethoxyphenyl)-3,5-dimethylpyrazol-1-yl]acetic acid
CID 82488999
tert-butyl N-[2-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-ethenyl-2-oxobenzimidazol-1-yl]ethyl]carbamate
CID 163258877
2-[4-(2-methoxyphenyl)-3,5-dimethylpyrazol-1-yl]acetic acid
CID 82484377
4-bromo-3-ethyl-1-(2-methyl-6-phenylmethoxy-3-pyridinyl)benzimidazol-2-one
CID 170129817
4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorobenzoic acid
CID 175422727
4-(2-methyl-6-phenylmethoxy-3-pyridinyl)phenol
CID 170262262
3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-ol
CID 170321681

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]-3,5-dimethylpyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]-3,5-dimethylpyrazol-1-yl]acetic acid (CID 166549681) is 2-[4-[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]-3,5-dimethylpyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]-3,5-dimethylpyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]-3,5-dimethylpyrazol-1-yl]acetic acid is Cc1nn(CC(=O)O)c(C)c1-c1ccc2c(c1)n(C)c(=O)n2-c1ccc(OCc2ccccc2)nc1OCc1ccccc1.
What is the InChIKey of 2-[4-[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]-3,5-dimethylpyrazol-1-yl]acetic acid?
The InChIKey is TYZAURWSFIDSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N5O5/c1-22-32(23(2)38(36-22)19-31(40)41)26-14-15-27-29(18-26)37(3)34(42)39(27)28-16-17-30(43-20-24-10-6-4-7-11-24)35-33(28)44-21-25-12-8-5-9-13-25/h4-18H,19-21H2,1-3H3,(H,40,41).
What are the key properties of 2-[4-[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]-3,5-dimethylpyrazol-1-yl]acetic acid?
2-[4-[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]-3,5-dimethylpyrazol-1-yl]acetic acid has a molecular weight of 589.65 g/mol, XLogP of 5.45, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]-3,5-dimethylpyrazol-1-yl]acetic acid is sourced from PubChem (CID 166549681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).