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

C32H31N5O3 — CID 177374972

IUPAC2-methyl-5-[[3-[1-[(3S,5R)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-3H-isoindol-1-one
SMILESC=CC(=O)N1C[C@@H](n2cc(-c3ccncc3)c(-c3cccc(OCc4ccc5c(c4)CN(C)C5=O)c3)n2)C[C@H]1C
InChIInChI=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+/m1/s1
InChIKeyBQMYAAKMHSSXAE-RLWLMLJZSA-N
MW533.63 g/mol
LogP5.12
Rot. Bonds7

About 2-methyl-5-[[3-[1-[(3S,5R)-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,5R)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-3H-isoindol-1-one (PubChem CID 177374972) has the molecular formula C32H31N5O3 and a molecular weight of 533.63 g/mol. Its IUPAC name is 2-methyl-5-[[3-[1-[(3S,5R)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-methyl-5-[[3-[1-[(3S,5R)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-3H-isoindol-1-one
PubChem CID177374972
Molecular FormulaC32H31N5O3
Molecular Weight533.63 g/mol
Exact Mass533.24
IUPAC Name2-methyl-5-[[3-[1-[(3S,5R)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-3H-isoindol-1-one
SMILESC=CC(=O)N1C[C@@H](n2cc(-c3ccncc3)c(-c3cccc(OCc4ccc5c(c4)CN(C)C5=O)c3)n2)C[C@H]1C
InChIInChI=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+/m1/s1
InChIKeyBQMYAAKMHSSXAE-RLWLMLJZSA-N
XLogP5.12
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.63
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[3-[1-[(3S,5R)-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,5R)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-3H-isoindol-1-one (CID 177374972) is 2-methyl-5-[[3-[1-[(3S,5R)-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,5R)-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,5R)-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,5R)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-3H-isoindol-1-one?
The InChIKey is BQMYAAKMHSSXAE-RLWLMLJZSA-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+/m1/s1.
What are the key properties of 2-methyl-5-[[3-[1-[(3S,5R)-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,5R)-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,5R)-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 177374972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).