1-[(3R)-3-[1-[4-[2-[4-(1,1-difluoroethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one;N-[4-(1,1-difluoroethyl)-2-pyridinyl]-4-[3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]benzamide

C56H49F4N11O4 — CID 158965054

IUPAC1-[(3R)-3-[1-[4-[2-[4-(1,1-difluoroethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one;N-[4-(1,1-difluoroethyl)-2-pyridinyl]-4-[3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]benzamide
SMILESC=CC(=O)N1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(C)(F)F)ccn4)cc3)c3cnccn23)C1.CC#CC(=O)N1CC[C@@H](c2nc(-c3ccc(C(=O)Cc4cc(C(C)(F)F)ccn4)cc3)c3cnccn23)C1
InChIInChI=1S/C29H25F2N5O2.C27H24F2N6O2/c1-3-4-26(38)35-13-10-21(18-35)28-34-27(24-17-32-12-14-36(24)28)20-7-5-19(6-8-20)25(37)16-23-15-22(9-11-33-23)29(2,30)31;1-3-23(36)34-12-9-19(16-34)25-33-24(21-15-30-11-13-35(21)25)17-4-6-18(7-5-17)26(37)32-22-14-20(8-10-31-22)27(2,28)29/h5-9,11-12,14-15,17,21H,10,13,16,18H2,1-2H3;3-8,10-11,13-15,19H,1,9,12,16H2,2H3,(H,31,32,37)/t21-;19-/m11/s1
InChIKeyJNCDWXDSDIWNOG-BIKLSPMQSA-N
MW1016.07 g/mol
LogP9.32
Rot. Bonds12

About 1-[(3R)-3-[1-[4-[2-[4-(1,1-difluoroethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one;N-[4-(1,1-difluoroethyl)-2-pyridinyl]-4-[3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]benzamide

1-[(3R)-3-[1-[4-[2-[4-(1,1-difluoroethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one;N-[4-(1,1-difluoroethyl)-2-pyridinyl]-4-[3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]benzamide (PubChem CID 158965054) has the molecular formula C56H49F4N11O4 and a molecular weight of 1016.07 g/mol. Its IUPAC name is 1-[(3R)-3-[1-[4-[2-[4-(1,1-difluoroethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one;N-[4-(1,1-difluoroethyl)-2-pyridinyl]-4-[3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]benzamide.

Molecular Properties

Compound Name1-[(3R)-3-[1-[4-[2-[4-(1,1-difluoroethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one;N-[4-(1,1-difluoroethyl)-2-pyridinyl]-4-[3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]benzamide
PubChem CID158965054
Molecular FormulaC56H49F4N11O4
Molecular Weight1016.07 g/mol
Exact Mass1015.39
IUPAC Name1-[(3R)-3-[1-[4-[2-[4-(1,1-difluoroethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one;N-[4-(1,1-difluoroethyl)-2-pyridinyl]-4-[3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]benzamide
SMILESC=CC(=O)N1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(C)(F)F)ccn4)cc3)c3cnccn23)C1.CC#CC(=O)N1CC[C@@H](c2nc(-c3ccc(C(=O)Cc4cc(C(C)(F)F)ccn4)cc3)c3cnccn23)C1
InChIInChI=1S/C29H25F2N5O2.C27H24F2N6O2/c1-3-4-26(38)35-13-10-21(18-35)28-34-27(24-17-32-12-14-36(24)28)20-7-5-19(6-8-20)25(37)16-23-15-22(9-11-33-23)29(2,30)31;1-3-23(36)34-12-9-19(16-34)25-33-24(21-15-30-11-13-35(21)25)17-4-6-18(7-5-17)26(37)32-22-14-20(8-10-31-22)27(2,28)29/h5-9,11-12,14-15,17,21H,10,13,16,18H2,1-2H3;3-8,10-11,13-15,19H,1,9,12,16H2,2H3,(H,31,32,37)/t21-;19-/m11/s1
InChIKeyJNCDWXDSDIWNOG-BIKLSPMQSA-N
XLogP9.32
TPSA172.95 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001016.07
LogP ≤ 59.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-[(3R)-3-[1-[4-[2-[4-(1,1-difluoroethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one;N-[4-(1,1-difluoroethyl)-2-pyridinyl]-4-[3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]benzamide with MolForge

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Related Compounds

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4-[8-Azanyl-3-[(3~{r})-1-(3-Methyloxetan-3-Yl)carbonylpiperidin-3-Yl]imidazo[1,5-A]pyrazin-1-Yl]-~{n}-[4-(Trifluoromethyl)pyridin-2-Yl]benzamide
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4-[8-Azanyl-3-[(3~{r},6~{s})-1-Cyclopropylcarbonyl-6-Methyl-Piperidin-3-Yl]imidazo[1,5-A]pyrazin-1-Yl]-3-Fluoranyl-~{n}-[4-(Trifluoromethyl)pyridin-2-Yl]benzamide
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US9718828, Example, 398
CID 71225940
US9718828, Example, 397
CID 71226110
(R)-4-(8-amino-3-(1-(3-methyloxetane-3-carbonyl)piperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl)-3-fluoro-N-(4-(trifluoromethyl)-pyridin-2-yl)benzamide
CID 71226207
US9718828, Example, 486
CID 71226521
US9718828, Example, 395
CID 71226620
US9718828, Example, 480
CID 71226635
US9718828, Example, 575
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US9718828, Example, 416
CID 71227158
US9718828, Example, 551
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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[1-[4-[2-[4-(1,1-difluoroethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one;N-[4-(1,1-difluoroethyl)-2-pyridinyl]-4-[3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]benzamide?
The IUPAC name of 1-[(3R)-3-[1-[4-[2-[4-(1,1-difluoroethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one;N-[4-(1,1-difluoroethyl)-2-pyridinyl]-4-[3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]benzamide (CID 158965054) is 1-[(3R)-3-[1-[4-[2-[4-(1,1-difluoroethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one;N-[4-(1,1-difluoroethyl)-2-pyridinyl]-4-[3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]benzamide.
What is the SMILES notation for 1-[(3R)-3-[1-[4-[2-[4-(1,1-difluoroethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one;N-[4-(1,1-difluoroethyl)-2-pyridinyl]-4-[3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]benzamide?
The canonical SMILES for 1-[(3R)-3-[1-[4-[2-[4-(1,1-difluoroethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one;N-[4-(1,1-difluoroethyl)-2-pyridinyl]-4-[3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]benzamide is C=CC(=O)N1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(C)(F)F)ccn4)cc3)c3cnccn23)C1.CC#CC(=O)N1CC[C@@H](c2nc(-c3ccc(C(=O)Cc4cc(C(C)(F)F)ccn4)cc3)c3cnccn23)C1.
What is the InChIKey of 1-[(3R)-3-[1-[4-[2-[4-(1,1-difluoroethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one;N-[4-(1,1-difluoroethyl)-2-pyridinyl]-4-[3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]benzamide?
The InChIKey is JNCDWXDSDIWNOG-BIKLSPMQSA-N. The full InChI is InChI=1S/C29H25F2N5O2.C27H24F2N6O2/c1-3-4-26(38)35-13-10-21(18-35)28-34-27(24-17-32-12-14-36(24)28)20-7-5-19(6-8-20)25(37)16-23-15-22(9-11-33-23)29(2,30)31;1-3-23(36)34-12-9-19(16-34)25-33-24(21-15-30-11-13-35(21)25)17-4-6-18(7-5-17)26(37)32-22-14-20(8-10-31-22)27(2,28)29/h5-9,11-12,14-15,17,21H,10,13,16,18H2,1-2H3;3-8,10-11,13-15,19H,1,9,12,16H2,2H3,(H,31,32,37)/t21-;19-/m11/s1.
What are the key properties of 1-[(3R)-3-[1-[4-[2-[4-(1,1-difluoroethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one;N-[4-(1,1-difluoroethyl)-2-pyridinyl]-4-[3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]benzamide?
1-[(3R)-3-[1-[4-[2-[4-(1,1-difluoroethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one;N-[4-(1,1-difluoroethyl)-2-pyridinyl]-4-[3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]benzamide has a molecular weight of 1016.07 g/mol, XLogP of 9.32, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[1-[4-[2-[4-(1,1-difluoroethyl)-2-pyridinyl]acetyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one;N-[4-(1,1-difluoroethyl)-2-pyridinyl]-4-[3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]benzamide is sourced from PubChem (CID 158965054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).