(2R)-2'-[2-[(Z)-2-methoxy-3-methyl-1-propan-2-yloxybut-1-enyl]iminoethyl]-4'-methyl-6'-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]spiro[oxolane-2,7'-pyrrolo[3,4-b]pyridine]-5'-one

C27H34F3N5O4 — CID 171924540

About (2R)-2'-[2-[(Z)-2-methoxy-3-methyl-1-propan-2-yloxybut-1-enyl]iminoethyl]-4'-methyl-6'-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]spiro[oxolane-2,7'-pyrrolo[3,4-b]pyridine]-5'-one

(2R)-2'-[2-[(Z)-2-methoxy-3-methyl-1-propan-2-yloxybut-1-enyl]iminoethyl]-4'-methyl-6'-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]spiro[oxolane-2,7'-pyrrolo[3,4-b]pyridine]-5'-one (PubChem CID 171924540) has the molecular formula C27H34F3N5O4 and a molecular weight of 549.59 g/mol. Its IUPAC name is (2R)-2'-[2-[(Z)-2-methoxy-3-methyl-1-propan-2-yloxybut-1-enyl]iminoethyl]-4'-methyl-6'-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]spiro[oxolane-2,7'-pyrrolo[3,4-b]pyridine]-5'-one.

Molecular Properties

• Compound Name: (2R)-2'-[2-[(Z)-2-methoxy-3-methyl-1-propan-2-yloxybut-1-enyl]iminoethyl]-4'-methyl-6'-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]spiro[oxolane-2,7'-pyrrolo[3,4-b]pyridine]-5'-one
• PubChem CID: 171924540
• Molecular Formula: C27H34F3N5O4
• Molecular Weight: 549.59 g/mol
• Exact Mass: 549.26
• IUPAC Name: (2R)-2'-[2-[(Z)-2-methoxy-3-methyl-1-propan-2-yloxybut-1-enyl]iminoethyl]-4'-methyl-6'-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]spiro[oxolane-2,7'-pyrrolo[3,4-b]pyridine]-5'-one
• SMILES: CO/C(=C(/N=CCc1cc(C)c2c(n1)[C@]1(CCCO1)N(c1cnn(CC(F)(F)F)c1)C2=O)OC(C)C)C(C)C
• InChI: InChI=1S/C27H34F3N5O4/c1-16(2)22(37-6)24(39-17(3)4)31-10-8-19-12-18(5)21-23(33-19)26(9-7-11-38-26)35(25(21)36)20-13-32-34(14-20)15-27(28,29)30/h10,12-14,16-17H,7-9,11,15H2,1-6H3/b24-22-,31-10?/t26-/m1/s1
• InChIKey: DCTMDPWULXAVBB-VQXRDUKYSA-N
• XLogP: 5.28
• TPSA: 91.07 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.59
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2'-[2-[(Z)-2-methoxy-3-methyl-1-propan-2-yloxybut-1-enyl]iminoethyl]-4'-methyl-6'-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]spiro[oxolane-2,7'-pyrrolo[3,4-b]pyridine]-5'-one?

The IUPAC name of (2R)-2'-[2-[(Z)-2-methoxy-3-methyl-1-propan-2-yloxybut-1-enyl]iminoethyl]-4'-methyl-6'-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]spiro[oxolane-2,7'-pyrrolo[3,4-b]pyridine]-5'-one (CID 171924540) is (2R)-2'-[2-[(Z)-2-methoxy-3-methyl-1-propan-2-yloxybut-1-enyl]iminoethyl]-4'-methyl-6'-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]spiro[oxolane-2,7'-pyrrolo[3,4-b]pyridine]-5'-one.

What is the SMILES notation for (2R)-2'-[2-[(Z)-2-methoxy-3-methyl-1-propan-2-yloxybut-1-enyl]iminoethyl]-4'-methyl-6'-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]spiro[oxolane-2,7'-pyrrolo[3,4-b]pyridine]-5'-one?

The canonical SMILES for (2R)-2'-[2-[(Z)-2-methoxy-3-methyl-1-propan-2-yloxybut-1-enyl]iminoethyl]-4'-methyl-6'-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]spiro[oxolane-2,7'-pyrrolo[3,4-b]pyridine]-5'-one is CO/C(=C(/N=CCc1cc(C)c2c(n1)[C@]1(CCCO1)N(c1cnn(CC(F)(F)F)c1)C2=O)OC(C)C)C(C)C.

What is the InChIKey of (2R)-2'-[2-[(Z)-2-methoxy-3-methyl-1-propan-2-yloxybut-1-enyl]iminoethyl]-4'-methyl-6'-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]spiro[oxolane-2,7'-pyrrolo[3,4-b]pyridine]-5'-one?

The InChIKey is DCTMDPWULXAVBB-VQXRDUKYSA-N. The full InChI is InChI=1S/C27H34F3N5O4/c1-16(2)22(37-6)24(39-17(3)4)31-10-8-19-12-18(5)21-23(33-19)26(9-7-11-38-26)35(25(21)36)20-13-32-34(14-20)15-27(28,29)30/h10,12-14,16-17H,7-9,11,15H2,1-6H3/b24-22-,31-10?/t26-/m1/s1.

What are the key properties of (2R)-2'-[2-[(Z)-2-methoxy-3-methyl-1-propan-2-yloxybut-1-enyl]iminoethyl]-4'-methyl-6'-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]spiro[oxolane-2,7'-pyrrolo[3,4-b]pyridine]-5'-one?

(2R)-2'-[2-[(Z)-2-methoxy-3-methyl-1-propan-2-yloxybut-1-enyl]iminoethyl]-4'-methyl-6'-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]spiro[oxolane-2,7'-pyrrolo[3,4-b]pyridine]-5'-one has a molecular weight of 549.59 g/mol, XLogP of 5.28, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2'-[2-[(Z)-2-methoxy-3-methyl-1-propan-2-yloxybut-1-enyl]iminoethyl]-4'-methyl-6'-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]spiro[oxolane-2,7'-pyrrolo[3,4-b]pyridine]-5'-one is sourced from PubChem (CID 171924540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).