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

C26H23F3N6O2 — CID 135234695

IUPAC1-[(2S)-2-[8-amino-1-[4-[[5-(trifluoromethyl)-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(C(F)(F)F)cn3)cc2)c2c(N)nccn12
InChIInChI=1S/C26H23F3N6O2/c1-2-21(36)34-12-3-4-20(34)25-33-22(23-24(30)31-11-13-35(23)25)16-5-9-19(10-6-16)37-15-18-8-7-17(14-32-18)26(27,28)29/h2,5-11,13-14,20H,1,3-4,12,15H2,(H2,30,31)/t20-/m0/s1
InChIKeySABGSFJFBVRUGW-FQEVSTJZSA-N
MW508.50 g/mol
LogP4.82
Rot. Bonds6

About 1-[(2S)-2-[8-amino-1-[4-[[5-(trifluoromethyl)-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-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 135234695) has the molecular formula C26H23F3N6O2 and a molecular weight of 508.50 g/mol. Its IUPAC name is 1-[(2S)-2-[8-amino-1-[4-[[5-(trifluoromethyl)-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-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID135234695
Molecular FormulaC26H23F3N6O2
Molecular Weight508.50 g/mol
Exact Mass508.18
IUPAC Name1-[(2S)-2-[8-amino-1-[4-[[5-(trifluoromethyl)-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(C(F)(F)F)cn3)cc2)c2c(N)nccn12
InChIInChI=1S/C26H23F3N6O2/c1-2-21(36)34-12-3-4-20(34)25-33-22(23-24(30)31-11-13-35(23)25)16-5-9-19(10-6-16)37-15-18-8-7-17(14-32-18)26(27,28)29/h2,5-11,13-14,20H,1,3-4,12,15H2,(H2,30,31)/t20-/m0/s1
InChIKeySABGSFJFBVRUGW-FQEVSTJZSA-N
XLogP4.82
TPSA98.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.50
LogP ≤ 54.82
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-(trifluoromethyl)-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-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 135234695) is 1-[(2S)-2-[8-amino-1-[4-[[5-(trifluoromethyl)-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-(trifluoromethyl)-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-(trifluoromethyl)-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(C(F)(F)F)cn3)cc2)c2c(N)nccn12.
What is the InChIKey of 1-[(2S)-2-[8-amino-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is SABGSFJFBVRUGW-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H23F3N6O2/c1-2-21(36)34-12-3-4-20(34)25-33-22(23-24(30)31-11-13-35(23)25)16-5-9-19(10-6-16)37-15-18-8-7-17(14-32-18)26(27,28)29/h2,5-11,13-14,20H,1,3-4,12,15H2,(H2,30,31)/t20-/m0/s1.
What are the key properties of 1-[(2S)-2-[8-amino-1-[4-[[5-(trifluoromethyl)-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-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 508.50 g/mol, XLogP of 4.82, 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-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 135234695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).