1-[(2S)-2-[8-amino-1-[4-[(5-fluoro-2-pyridinyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one

C25H23FN6O2 — CID 135234669

IUPAC1-[(2S)-2-[8-amino-1-[4-[(5-fluoro-2-pyridinyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(OCc3ccc(F)cn3)cc2)c2c(N)nccn12
InChIInChI=1S/C25H23FN6O2/c1-2-21(33)31-12-3-4-20(31)25-30-22(23-24(27)28-11-13-32(23)25)16-5-9-19(10-6-16)34-15-18-8-7-17(26)14-29-18/h2,5-11,13-14,20H,1,3-4,12,15H2,(H2,27,28)/t20-/m0/s1
InChIKeyXUYNYLQVYOUZNJ-FQEVSTJZSA-N
MW458.50 g/mol
LogP3.94
Rot. Bonds6

About 1-[(2S)-2-[8-amino-1-[4-[(5-fluoro-2-pyridinyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[(2S)-2-[8-amino-1-[4-[(5-fluoro-2-pyridinyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 135234669) has the molecular formula C25H23FN6O2 and a molecular weight of 458.50 g/mol. Its IUPAC name is 1-[(2S)-2-[8-amino-1-[4-[(5-fluoro-2-pyridinyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[8-amino-1-[4-[(5-fluoro-2-pyridinyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID135234669
Molecular FormulaC25H23FN6O2
Molecular Weight458.50 g/mol
Exact Mass458.19
IUPAC Name1-[(2S)-2-[8-amino-1-[4-[(5-fluoro-2-pyridinyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(OCc3ccc(F)cn3)cc2)c2c(N)nccn12
InChIInChI=1S/C25H23FN6O2/c1-2-21(33)31-12-3-4-20(31)25-30-22(23-24(27)28-11-13-32(23)25)16-5-9-19(10-6-16)34-15-18-8-7-17(26)14-29-18/h2,5-11,13-14,20H,1,3-4,12,15H2,(H2,27,28)/t20-/m0/s1
InChIKeyXUYNYLQVYOUZNJ-FQEVSTJZSA-N
XLogP3.94
TPSA98.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 1-[(2S)-2-[8-amino-1-[4-[(5-fluoro-2-pyridinyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2S)-2-[8-amino-1-[4-[(5-fluoro-2-pyridinyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 135234669) is 1-[(2S)-2-[8-amino-1-[4-[(5-fluoro-2-pyridinyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2S)-2-[8-amino-1-[4-[(5-fluoro-2-pyridinyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2S)-2-[8-amino-1-[4-[(5-fluoro-2-pyridinyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(OCc3ccc(F)cn3)cc2)c2c(N)nccn12.
What is the InChIKey of 1-[(2S)-2-[8-amino-1-[4-[(5-fluoro-2-pyridinyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is XUYNYLQVYOUZNJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H23FN6O2/c1-2-21(33)31-12-3-4-20(31)25-30-22(23-24(27)28-11-13-32(23)25)16-5-9-19(10-6-16)34-15-18-8-7-17(26)14-29-18/h2,5-11,13-14,20H,1,3-4,12,15H2,(H2,27,28)/t20-/m0/s1.
What are the key properties of 1-[(2S)-2-[8-amino-1-[4-[(5-fluoro-2-pyridinyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(2S)-2-[8-amino-1-[4-[(5-fluoro-2-pyridinyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 458.50 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[8-amino-1-[4-[(5-fluoro-2-pyridinyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 135234669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).