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

C31H28FN5O3 — CID 177374970

IUPAC5-[[3-fluoro-5-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-2-methyl-3H-isoindol-1-one
SMILESC=CC(=O)N1CC[C@H](n2cc(-c3ccncc3)c(-c3cc(F)cc(OCc4ccc5c(c4)CN(C)C5=O)c3)n2)C1
InChIInChI=1S/C31H28FN5O3/c1-3-29(38)36-11-8-25(17-36)37-18-28(21-6-9-33-10-7-21)30(34-37)22-13-24(32)15-26(14-22)40-19-20-4-5-27-23(12-20)16-35(2)31(27)39/h3-7,9-10,12-15,18,25H,1,8,11,16-17,19H2,2H3/t25-/m0/s1
InChIKeyPTOSTMNUFDJIII-VWLOTQADSA-N
MW537.60 g/mol
LogP4.88
Rot. Bonds7

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

5-[[3-fluoro-5-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-2-methyl-3H-isoindol-1-one (PubChem CID 177374970) has the molecular formula C31H28FN5O3 and a molecular weight of 537.60 g/mol. Its IUPAC name is 5-[[3-fluoro-5-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-2-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[[3-fluoro-5-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-2-methyl-3H-isoindol-1-one
PubChem CID177374970
Molecular FormulaC31H28FN5O3
Molecular Weight537.60 g/mol
Exact Mass537.22
IUPAC Name5-[[3-fluoro-5-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-2-methyl-3H-isoindol-1-one
SMILESC=CC(=O)N1CC[C@H](n2cc(-c3ccncc3)c(-c3cc(F)cc(OCc4ccc5c(c4)CN(C)C5=O)c3)n2)C1
InChIInChI=1S/C31H28FN5O3/c1-3-29(38)36-11-8-25(17-36)37-18-28(21-6-9-33-10-7-21)30(34-37)22-13-24(32)15-26(14-22)40-19-20-4-5-27-23(12-20)16-35(2)31(27)39/h3-7,9-10,12-15,18,25H,1,8,11,16-17,19H2,2H3/t25-/m0/s1
InChIKeyPTOSTMNUFDJIII-VWLOTQADSA-N
XLogP4.88
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.60
LogP ≤ 54.88
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 5-[[3-fluoro-5-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-2-methyl-3H-isoindol-1-one?
The IUPAC name of 5-[[3-fluoro-5-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-2-methyl-3H-isoindol-1-one (CID 177374970) is 5-[[3-fluoro-5-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-2-methyl-3H-isoindol-1-one.
What is the SMILES notation for 5-[[3-fluoro-5-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-2-methyl-3H-isoindol-1-one?
The canonical SMILES for 5-[[3-fluoro-5-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-2-methyl-3H-isoindol-1-one is C=CC(=O)N1CC[C@H](n2cc(-c3ccncc3)c(-c3cc(F)cc(OCc4ccc5c(c4)CN(C)C5=O)c3)n2)C1.
What is the InChIKey of 5-[[3-fluoro-5-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-2-methyl-3H-isoindol-1-one?
The InChIKey is PTOSTMNUFDJIII-VWLOTQADSA-N. The full InChI is InChI=1S/C31H28FN5O3/c1-3-29(38)36-11-8-25(17-36)37-18-28(21-6-9-33-10-7-21)30(34-37)22-13-24(32)15-26(14-22)40-19-20-4-5-27-23(12-20)16-35(2)31(27)39/h3-7,9-10,12-15,18,25H,1,8,11,16-17,19H2,2H3/t25-/m0/s1.
What are the key properties of 5-[[3-fluoro-5-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-2-methyl-3H-isoindol-1-one?
5-[[3-fluoro-5-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-2-methyl-3H-isoindol-1-one has a molecular weight of 537.60 g/mol, XLogP of 4.88, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-fluoro-5-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-2-methyl-3H-isoindol-1-one is sourced from PubChem (CID 177374970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).