4-[cyclopropyl-[4-[2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid

C30H32N4O4S — CID 67210142

About 4-[cyclopropyl-[4-[2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid

4-[cyclopropyl-[4-[2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid (PubChem CID 67210142) has the molecular formula C30H32N4O4S and a molecular weight of 544.68 g/mol. Its IUPAC name is 4-[cyclopropyl-[4-[2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[cyclopropyl-[4-[2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid
• PubChem CID: 67210142
• Molecular Formula: C30H32N4O4S
• Molecular Weight: 544.68 g/mol
• Exact Mass: 544.21
• IUPAC Name: 4-[cyclopropyl-[4-[2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid
• SMILES: Cn1ccc2cc(-c3ccccc3-c3csc(N(C(=O)C(CC(=O)O)CC4CCOCC4)C4CC4)n3)cnc21
• InChI: InChI=1S/C30H32N4O4S/c1-33-11-8-20-15-22(17-31-28(20)33)24-4-2-3-5-25(24)26-18-39-30(32-26)34(23-6-7-23)29(37)21(16-27(35)36)14-19-9-12-38-13-10-19/h2-5,8,11,15,17-19,21,23H,6-7,9-10,12-14,16H2,1H3,(H,35,36)
• InChIKey: SAXGFKOUCXGJTQ-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 97.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.68
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[cyclopropyl-[4-[2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid?

The IUPAC name of 4-[cyclopropyl-[4-[2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid (CID 67210142) is 4-[cyclopropyl-[4-[2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid.

What is the SMILES notation for 4-[cyclopropyl-[4-[2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid?

The canonical SMILES for 4-[cyclopropyl-[4-[2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid is Cn1ccc2cc(-c3ccccc3-c3csc(N(C(=O)C(CC(=O)O)CC4CCOCC4)C4CC4)n3)cnc21.

What is the InChIKey of 4-[cyclopropyl-[4-[2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid?

The InChIKey is SAXGFKOUCXGJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O4S/c1-33-11-8-20-15-22(17-31-28(20)33)24-4-2-3-5-25(24)26-18-39-30(32-26)34(23-6-7-23)29(37)21(16-27(35)36)14-19-9-12-38-13-10-19/h2-5,8,11,15,17-19,21,23H,6-7,9-10,12-14,16H2,1H3,(H,35,36).

What are the key properties of 4-[cyclopropyl-[4-[2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid?

4-[cyclopropyl-[4-[2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid has a molecular weight of 544.68 g/mol, XLogP of 5.77, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[cyclopropyl-[4-[2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid is sourced from PubChem (CID 67210142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).