1-[4-[4-[3-methyl-4-[[5-(2-methylphenyl)-3-pyridinyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C32H27N3O3 — CID 66558559

IUPAC1-[4-[4-[3-methyl-4-[[5-(2-methylphenyl)-3-pyridinyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1ccccc1-c1cncc(Nc2c(C)noc2-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1
InChIInChI=1S/C32H27N3O3/c1-20-5-3-4-6-28(20)25-17-27(19-33-18-25)34-29-21(2)35-38-30(29)24-9-7-22(8-10-24)23-11-13-26(14-12-23)32(15-16-32)31(36)37/h3-14,17-19,34H,15-16H2,1-2H3,(H,36,37)
InChIKeyQQGWQODJQRDXIZ-UHFFFAOYSA-N
MW501.59 g/mol
LogP7.55
Rot. Bonds7

About 1-[4-[4-[3-methyl-4-[[5-(2-methylphenyl)-3-pyridinyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[3-methyl-4-[[5-(2-methylphenyl)-3-pyridinyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 66558559) has the molecular formula C32H27N3O3 and a molecular weight of 501.59 g/mol. Its IUPAC name is 1-[4-[4-[3-methyl-4-[[5-(2-methylphenyl)-3-pyridinyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-[3-methyl-4-[[5-(2-methylphenyl)-3-pyridinyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID66558559
Molecular FormulaC32H27N3O3
Molecular Weight501.59 g/mol
Exact Mass501.21
IUPAC Name1-[4-[4-[3-methyl-4-[[5-(2-methylphenyl)-3-pyridinyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1ccccc1-c1cncc(Nc2c(C)noc2-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1
InChIInChI=1S/C32H27N3O3/c1-20-5-3-4-6-28(20)25-17-27(19-33-18-25)34-29-21(2)35-38-30(29)24-9-7-22(8-10-24)23-11-13-26(14-12-23)32(15-16-32)31(36)37/h3-14,17-19,34H,15-16H2,1-2H3,(H,36,37)
InChIKeyQQGWQODJQRDXIZ-UHFFFAOYSA-N
XLogP7.55
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.59
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[3-methyl-4-[[5-(2-methylphenyl)-3-pyridinyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[4-[3-methyl-4-[[5-(2-methylphenyl)-3-pyridinyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 66558559) is 1-[4-[4-[3-methyl-4-[[5-(2-methylphenyl)-3-pyridinyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[4-[3-methyl-4-[[5-(2-methylphenyl)-3-pyridinyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-[3-methyl-4-[[5-(2-methylphenyl)-3-pyridinyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is Cc1ccccc1-c1cncc(Nc2c(C)noc2-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1.
What is the InChIKey of 1-[4-[4-[3-methyl-4-[[5-(2-methylphenyl)-3-pyridinyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is QQGWQODJQRDXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N3O3/c1-20-5-3-4-6-28(20)25-17-27(19-33-18-25)34-29-21(2)35-38-30(29)24-9-7-22(8-10-24)23-11-13-26(14-12-23)32(15-16-32)31(36)37/h3-14,17-19,34H,15-16H2,1-2H3,(H,36,37).
What are the key properties of 1-[4-[4-[3-methyl-4-[[5-(2-methylphenyl)-3-pyridinyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[4-[3-methyl-4-[[5-(2-methylphenyl)-3-pyridinyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 501.59 g/mol, XLogP of 7.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[3-methyl-4-[[5-(2-methylphenyl)-3-pyridinyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 66558559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).