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

C29H29N3O4 — CID 66579976

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

1-[4-[4-[3-methyl-4-[[6-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 66579976) has the molecular formula C29H29N3O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is 1-[4-[4-[3-methyl-4-[[6-[(2-methylpropan-2-yl)oxy]-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-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 66579976
• Molecular Formula: C29H29N3O4
• Molecular Weight: 483.57 g/mol
• Exact Mass: 483.22
• IUPAC Name: 1-[4-[4-[3-methyl-4-[[6-[(2-methylpropan-2-yl)oxy]-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(OC(C)(C)C)n1
• InChI: InChI=1S/C29H29N3O4/c1-18-25(31-23-6-5-7-24(30-23)35-28(2,3)4)26(36-32-18)21-10-8-19(9-11-21)20-12-14-22(15-13-20)29(16-17-29)27(33)34/h5-15H,16-17H2,1-4H3,(H,30,31)(H,33,34)
• InChIKey: OODHFJWJNDJWNG-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 97.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.57
LogP ≤ 5	6.75
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-[(2-methylpropan-2-yl)oxy]-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-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 66579976) is 1-[4-[4-[3-methyl-4-[[6-[(2-methylpropan-2-yl)oxy]-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-[(2-methylpropan-2-yl)oxy]-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-[(2-methylpropan-2-yl)oxy]-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(OC(C)(C)C)n1.

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

The InChIKey is OODHFJWJNDJWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O4/c1-18-25(31-23-6-5-7-24(30-23)35-28(2,3)4)26(36-32-18)21-10-8-19(9-11-21)20-12-14-22(15-13-20)29(16-17-29)27(33)34/h5-15H,16-17H2,1-4H3,(H,30,31)(H,33,34).

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

1-[4-[4-[3-methyl-4-[[6-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 483.57 g/mol, XLogP of 6.75, 7 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-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 66579976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).