4-[8-amino-3-[(1S)-1-[but-2-ynoyl(methyl)amino]ethyl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C27H24F3N7O3 — CID 129126110

IUPAC4-[8-amino-3-[(1S)-1-[but-2-ynoyl(methyl)amino]ethyl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCC#CC(=O)N(C)[C@@H](C)c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)c(OC)c2)c2c(N)nccn12
InChIInChI=1S/C27H24F3N7O3/c1-5-6-21(38)36(3)15(2)25-35-22(23-24(31)33-11-12-37(23)25)16-7-8-18(19(13-16)40-4)26(39)34-20-14-17(9-10-32-20)27(28,29)30/h7-15H,1-4H3,(H2,31,33)(H,32,34,39)/t15-/m0/s1
InChIKeyUVUTZINLTAEGAD-HNNXBMFYSA-N
MW551.53 g/mol
LogP4.20
Rot. Bonds6

About 4-[8-amino-3-[(1S)-1-[but-2-ynoyl(methyl)amino]ethyl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[8-amino-3-[(1S)-1-[but-2-ynoyl(methyl)amino]ethyl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 129126110) has the molecular formula C27H24F3N7O3 and a molecular weight of 551.53 g/mol. Its IUPAC name is 4-[8-amino-3-[(1S)-1-[but-2-ynoyl(methyl)amino]ethyl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(1S)-1-[but-2-ynoyl(methyl)amino]ethyl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID129126110
Molecular FormulaC27H24F3N7O3
Molecular Weight551.53 g/mol
Exact Mass551.19
IUPAC Name4-[8-amino-3-[(1S)-1-[but-2-ynoyl(methyl)amino]ethyl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCC#CC(=O)N(C)[C@@H](C)c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)c(OC)c2)c2c(N)nccn12
InChIInChI=1S/C27H24F3N7O3/c1-5-6-21(38)36(3)15(2)25-35-22(23-24(31)33-11-12-37(23)25)16-7-8-18(19(13-16)40-4)26(39)34-20-14-17(9-10-32-20)27(28,29)30/h7-15H,1-4H3,(H2,31,33)(H,32,34,39)/t15-/m0/s1
InChIKeyUVUTZINLTAEGAD-HNNXBMFYSA-N
XLogP4.20
TPSA127.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.53
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(1S)-1-[but-2-ynoyl(methyl)amino]ethyl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[8-amino-3-[(1S)-1-[but-2-ynoyl(methyl)amino]ethyl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 129126110) is 4-[8-amino-3-[(1S)-1-[but-2-ynoyl(methyl)amino]ethyl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[8-amino-3-[(1S)-1-[but-2-ynoyl(methyl)amino]ethyl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[8-amino-3-[(1S)-1-[but-2-ynoyl(methyl)amino]ethyl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CC#CC(=O)N(C)[C@@H](C)c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)c(OC)c2)c2c(N)nccn12.
What is the InChIKey of 4-[8-amino-3-[(1S)-1-[but-2-ynoyl(methyl)amino]ethyl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is UVUTZINLTAEGAD-HNNXBMFYSA-N. The full InChI is InChI=1S/C27H24F3N7O3/c1-5-6-21(38)36(3)15(2)25-35-22(23-24(31)33-11-12-37(23)25)16-7-8-18(19(13-16)40-4)26(39)34-20-14-17(9-10-32-20)27(28,29)30/h7-15H,1-4H3,(H2,31,33)(H,32,34,39)/t15-/m0/s1.
What are the key properties of 4-[8-amino-3-[(1S)-1-[but-2-ynoyl(methyl)amino]ethyl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[8-amino-3-[(1S)-1-[but-2-ynoyl(methyl)amino]ethyl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 551.53 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[(1S)-1-[but-2-ynoyl(methyl)amino]ethyl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 129126110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).