2-methyl-5-[[3-[1-[(3S,5S)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-3H-isoindol-1-one

C32H31N5O3 — CID 177374973

About 2-methyl-5-[[3-[1-[(3S,5S)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-3H-isoindol-1-one

2-methyl-5-[[3-[1-[(3S,5S)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-3H-isoindol-1-one (PubChem CID 177374973) has the molecular formula C32H31N5O3 and a molecular weight of 533.63 g/mol. Its IUPAC name is 2-methyl-5-[[3-[1-[(3S,5S)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-methyl-5-[[3-[1-[(3S,5S)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-3H-isoindol-1-one
• PubChem CID: 177374973
• Molecular Formula: C32H31N5O3
• Molecular Weight: 533.63 g/mol
• Exact Mass: 533.24
• IUPAC Name: 2-methyl-5-[[3-[1-[(3S,5S)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-3H-isoindol-1-one
• SMILES: C=CC(=O)N1C[C@@H](n2cc(-c3ccncc3)c(-c3cccc(OCc4ccc5c(c4)CN(C)C5=O)c3)n2)C[C@@H]1C
• InChI: InChI=1S/C32H31N5O3/c1-4-30(38)36-18-26(14-21(36)2)37-19-29(23-10-12-33-13-11-23)31(34-37)24-6-5-7-27(16-24)40-20-22-8-9-28-25(15-22)17-35(3)32(28)39/h4-13,15-16,19,21,26H,1,14,17-18,20H2,2-3H3/t21-,26-/m0/s1
• InChIKey: BQMYAAKMHSSXAE-LVXARBLLSA-N
• XLogP: 5.12
• TPSA: 80.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.63
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[3-[1-[(3S,5S)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-3H-isoindol-1-one?

The IUPAC name of 2-methyl-5-[[3-[1-[(3S,5S)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-3H-isoindol-1-one (CID 177374973) is 2-methyl-5-[[3-[1-[(3S,5S)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-3H-isoindol-1-one.

What is the SMILES notation for 2-methyl-5-[[3-[1-[(3S,5S)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-3H-isoindol-1-one?

The canonical SMILES for 2-methyl-5-[[3-[1-[(3S,5S)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-3H-isoindol-1-one is C=CC(=O)N1C[C@@H](n2cc(-c3ccncc3)c(-c3cccc(OCc4ccc5c(c4)CN(C)C5=O)c3)n2)C[C@@H]1C.

What is the InChIKey of 2-methyl-5-[[3-[1-[(3S,5S)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-3H-isoindol-1-one?

The InChIKey is BQMYAAKMHSSXAE-LVXARBLLSA-N. The full InChI is InChI=1S/C32H31N5O3/c1-4-30(38)36-18-26(14-21(36)2)37-19-29(23-10-12-33-13-11-23)31(34-37)24-6-5-7-27(16-24)40-20-22-8-9-28-25(15-22)17-35(3)32(28)39/h4-13,15-16,19,21,26H,1,14,17-18,20H2,2-3H3/t21-,26-/m0/s1.

What are the key properties of 2-methyl-5-[[3-[1-[(3S,5S)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-3H-isoindol-1-one?

2-methyl-5-[[3-[1-[(3S,5S)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-3H-isoindol-1-one has a molecular weight of 533.63 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-5-[[3-[1-[(3S,5S)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 177374973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).