4-[8-methyl-3-[1-(4-pyrrolidin-1-ylbut-2-enoyl)piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C33H34F3N7O2 — CID 78093706

IUPAC4-[8-methyl-3-[1-(4-pyrrolidin-1-ylbut-2-enoyl)piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCc1nccn2c(C3CCCCN3C(=O)C=CCN3CCCC3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIInChI=1S/C33H34F3N7O2/c1-22-30-29(23-9-11-24(12-10-23)32(45)39-27-21-25(13-14-38-27)33(34,35)36)40-31(43(30)20-15-37-22)26-7-2-3-19-42(26)28(44)8-6-18-41-16-4-5-17-41/h6,8-15,20-21,26H,2-5,7,16-19H2,1H3,(H,38,39,45)
InChIKeySWSZPDHFZACCQP-UHFFFAOYSA-N
MW617.68 g/mol
LogP6.08
Rot. Bonds7

About 4-[8-methyl-3-[1-(4-pyrrolidin-1-ylbut-2-enoyl)piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[8-methyl-3-[1-(4-pyrrolidin-1-ylbut-2-enoyl)piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 78093706) has the molecular formula C33H34F3N7O2 and a molecular weight of 617.68 g/mol. Its IUPAC name is 4-[8-methyl-3-[1-(4-pyrrolidin-1-ylbut-2-enoyl)piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[8-methyl-3-[1-(4-pyrrolidin-1-ylbut-2-enoyl)piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID78093706
Molecular FormulaC33H34F3N7O2
Molecular Weight617.68 g/mol
Exact Mass617.27
IUPAC Name4-[8-methyl-3-[1-(4-pyrrolidin-1-ylbut-2-enoyl)piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCc1nccn2c(C3CCCCN3C(=O)C=CCN3CCCC3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIInChI=1S/C33H34F3N7O2/c1-22-30-29(23-9-11-24(12-10-23)32(45)39-27-21-25(13-14-38-27)33(34,35)36)40-31(43(30)20-15-37-22)26-7-2-3-19-42(26)28(44)8-6-18-41-16-4-5-17-41/h6,8-15,20-21,26H,2-5,7,16-19H2,1H3,(H,38,39,45)
InChIKeySWSZPDHFZACCQP-UHFFFAOYSA-N
XLogP6.08
TPSA95.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.68
LogP ≤ 56.08
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 4-[8-methyl-3-[1-(4-pyrrolidin-1-ylbut-2-enoyl)piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[8-methyl-3-[1-(4-pyrrolidin-1-ylbut-2-enoyl)piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 78093706) is 4-[8-methyl-3-[1-(4-pyrrolidin-1-ylbut-2-enoyl)piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[8-methyl-3-[1-(4-pyrrolidin-1-ylbut-2-enoyl)piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[8-methyl-3-[1-(4-pyrrolidin-1-ylbut-2-enoyl)piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is Cc1nccn2c(C3CCCCN3C(=O)C=CCN3CCCC3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12.
What is the InChIKey of 4-[8-methyl-3-[1-(4-pyrrolidin-1-ylbut-2-enoyl)piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is SWSZPDHFZACCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N7O2/c1-22-30-29(23-9-11-24(12-10-23)32(45)39-27-21-25(13-14-38-27)33(34,35)36)40-31(43(30)20-15-37-22)26-7-2-3-19-42(26)28(44)8-6-18-41-16-4-5-17-41/h6,8-15,20-21,26H,2-5,7,16-19H2,1H3,(H,38,39,45).
What are the key properties of 4-[8-methyl-3-[1-(4-pyrrolidin-1-ylbut-2-enoyl)piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[8-methyl-3-[1-(4-pyrrolidin-1-ylbut-2-enoyl)piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 617.68 g/mol, XLogP of 6.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-methyl-3-[1-(4-pyrrolidin-1-ylbut-2-enoyl)piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 78093706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).