1-[4-[4-[3-methyl-4-[[6-(N-methylanilino)-2-pyridinyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C32H28N4O3 — CID 51347273

About 1-[4-[4-[3-methyl-4-[[6-(N-methylanilino)-2-pyridinyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[3-methyl-4-[[6-(N-methylanilino)-2-pyridinyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 51347273) has the molecular formula C32H28N4O3 and a molecular weight of 516.60 g/mol. Its IUPAC name is 1-[4-[4-[3-methyl-4-[[6-(N-methylanilino)-2-pyridinyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[4-[3-methyl-4-[[6-(N-methylanilino)-2-pyridinyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 51347273
• Molecular Formula: C32H28N4O3
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.22
• IUPAC Name: 1-[4-[4-[3-methyl-4-[[6-(N-methylanilino)-2-pyridinyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1Nc1cccc(N(C)c2ccccc2)n1
• InChI: InChI=1S/C32H28N4O3/c1-21-29(34-27-9-6-10-28(33-27)36(2)26-7-4-3-5-8-26)30(39-35-21)24-13-11-22(12-14-24)23-15-17-25(18-16-23)32(19-20-32)31(37)38/h3-18H,19-20H2,1-2H3,(H,33,34)(H,37,38)
• InChIKey: SNTXXBBCCQBHEG-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 91.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[3-methyl-4-[[6-(N-methylanilino)-2-pyridinyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[4-[4-[3-methyl-4-[[6-(N-methylanilino)-2-pyridinyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 51347273) is 1-[4-[4-[3-methyl-4-[[6-(N-methylanilino)-2-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-[[6-(N-methylanilino)-2-pyridinyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[4-[4-[3-methyl-4-[[6-(N-methylanilino)-2-pyridinyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1Nc1cccc(N(C)c2ccccc2)n1.

What is the InChIKey of 1-[4-[4-[3-methyl-4-[[6-(N-methylanilino)-2-pyridinyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The InChIKey is SNTXXBBCCQBHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N4O3/c1-21-29(34-27-9-6-10-28(33-27)36(2)26-7-4-3-5-8-26)30(39-35-21)24-13-11-22(12-14-24)23-15-17-25(18-16-23)32(19-20-32)31(37)38/h3-18H,19-20H2,1-2H3,(H,33,34)(H,37,38).

What are the key properties of 1-[4-[4-[3-methyl-4-[[6-(N-methylanilino)-2-pyridinyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

1-[4-[4-[3-methyl-4-[[6-(N-methylanilino)-2-pyridinyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 516.60 g/mol, XLogP of 7.34, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[3-methyl-4-[[6-(N-methylanilino)-2-pyridinyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 51347273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).