2-[3-[4-[(3R)-3-[5-cyclopropyl-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-6-yl]pyrrolidin-1-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-methylbutanoic acid

C32H32N6O4 — CID 170334215

About 2-[3-[4-[(3R)-3-[5-cyclopropyl-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-6-yl]pyrrolidin-1-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-methylbutanoic acid

2-[3-[4-[(3R)-3-[5-cyclopropyl-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-6-yl]pyrrolidin-1-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-methylbutanoic acid (PubChem CID 170334215) has the molecular formula C32H32N6O4 and a molecular weight of 564.65 g/mol. Its IUPAC name is 2-[3-[4-[(3R)-3-[5-cyclopropyl-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-6-yl]pyrrolidin-1-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[3-[4-[(3R)-3-[5-cyclopropyl-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-6-yl]pyrrolidin-1-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-methylbutanoic acid
• PubChem CID: 170334215
• Molecular Formula: C32H32N6O4
• Molecular Weight: 564.65 g/mol
• Exact Mass: 564.25
• IUPAC Name: 2-[3-[4-[(3R)-3-[5-cyclopropyl-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-6-yl]pyrrolidin-1-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-methylbutanoic acid
• SMILES: CC(C)C(C(=O)O)c1cc(-c2cc(N3CC[C@@H](c4cc5nnc(-c6ccccc6O)cc5n4C4CC4)C3)ccn2)no1
• InChI: InChI=1S/C32H32N6O4/c1-18(2)31(32(40)41)30-16-25(36-42-30)24-13-21(9-11-33-24)37-12-10-19(17-37)27-15-26-28(38(27)20-7-8-20)14-23(34-35-26)22-5-3-4-6-29(22)39/h3-6,9,11,13-16,18-20,31,39H,7-8,10,12,17H2,1-2H3,(H,40,41)/t19-,31?/m1/s1
• InChIKey: JVHKTCWRFRQTBO-MFUYNUFSSA-N
• XLogP: 6.01
• TPSA: 130.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.65
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(3R)-3-[5-cyclopropyl-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-6-yl]pyrrolidin-1-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-methylbutanoic acid?

The IUPAC name of 2-[3-[4-[(3R)-3-[5-cyclopropyl-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-6-yl]pyrrolidin-1-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-methylbutanoic acid (CID 170334215) is 2-[3-[4-[(3R)-3-[5-cyclopropyl-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-6-yl]pyrrolidin-1-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-methylbutanoic acid.

What is the SMILES notation for 2-[3-[4-[(3R)-3-[5-cyclopropyl-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-6-yl]pyrrolidin-1-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-methylbutanoic acid?

The canonical SMILES for 2-[3-[4-[(3R)-3-[5-cyclopropyl-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-6-yl]pyrrolidin-1-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-methylbutanoic acid is CC(C)C(C(=O)O)c1cc(-c2cc(N3CC[C@@H](c4cc5nnc(-c6ccccc6O)cc5n4C4CC4)C3)ccn2)no1.

What is the InChIKey of 2-[3-[4-[(3R)-3-[5-cyclopropyl-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-6-yl]pyrrolidin-1-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-methylbutanoic acid?

The InChIKey is JVHKTCWRFRQTBO-MFUYNUFSSA-N. The full InChI is InChI=1S/C32H32N6O4/c1-18(2)31(32(40)41)30-16-25(36-42-30)24-13-21(9-11-33-24)37-12-10-19(17-37)27-15-26-28(38(27)20-7-8-20)14-23(34-35-26)22-5-3-4-6-29(22)39/h3-6,9,11,13-16,18-20,31,39H,7-8,10,12,17H2,1-2H3,(H,40,41)/t19-,31?/m1/s1.

What are the key properties of 2-[3-[4-[(3R)-3-[5-cyclopropyl-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-6-yl]pyrrolidin-1-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-methylbutanoic acid?

2-[3-[4-[(3R)-3-[5-cyclopropyl-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-6-yl]pyrrolidin-1-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-methylbutanoic acid has a molecular weight of 564.65 g/mol, XLogP of 6.01, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[(3R)-3-[5-cyclopropyl-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-6-yl]pyrrolidin-1-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-3-methylbutanoic acid is sourced from PubChem (CID 170334215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).