4-[8-amino-3-(1-methylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;thietane-3-carbaldehyde

About 4-[8-amino-3-(1-methylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;thietane-3-carbaldehyde

4-[8-amino-3-(1-methylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;thietane-3-carbaldehyde (PubChem CID 144510173) has the molecular formula C29H30F3N7O2S and a molecular weight of 597.67 g/mol. Its IUPAC name is 4-[8-amino-3-(1-methylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;thietane-3-carbaldehyde.

Molecular Properties

Compound Name	4-[8-amino-3-(1-methylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;thietane-3-carbaldehyde
PubChem CID	144510173
Molecular Formula	C29H30F3N7O2S
Molecular Weight	597.67 g/mol
Exact Mass	597.21
IUPAC Name	4-[8-amino-3-(1-methylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;thietane-3-carbaldehyde
SMILES	CN1CCCC(c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)C1.O=CC1CSC1
InChI	InChI=1S/C25H24F3N7O.C4H6OS/c1-34-11-2-3-17(14-34)23-33-20(21-22(29)31-10-12-35(21)23)15-4-6-16(7-5-15)24(36)32-19-13-18(8-9-30-19)25(26,27)28;5-1-4-2-6-3-4/h4-10,12-13,17H,2-3,11,14H2,1H3,(H2,29,31)(H,30,32,36);1,4H,2-3H2
InChIKey	DYNOBDLAWVNYGV-UHFFFAOYSA-N
XLogP	5.00
TPSA	118.51 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	5
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.67
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-(1-methylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;thietane-3-carbaldehyde?

The IUPAC name of 4-[8-amino-3-(1-methylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;thietane-3-carbaldehyde (CID 144510173) is 4-[8-amino-3-(1-methylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;thietane-3-carbaldehyde.

What is the SMILES notation for 4-[8-amino-3-(1-methylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;thietane-3-carbaldehyde?

The canonical SMILES for 4-[8-amino-3-(1-methylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;thietane-3-carbaldehyde is CN1CCCC(c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)C1.O=CC1CSC1.

What is the InChIKey of 4-[8-amino-3-(1-methylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;thietane-3-carbaldehyde?

The InChIKey is DYNOBDLAWVNYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N7O.C4H6OS/c1-34-11-2-3-17(14-34)23-33-20(21-22(29)31-10-12-35(21)23)15-4-6-16(7-5-15)24(36)32-19-13-18(8-9-30-19)25(26,27)28;5-1-4-2-6-3-4/h4-10,12-13,17H,2-3,11,14H2,1H3,(H2,29,31)(H,30,32,36);1,4H,2-3H2.

What are the key properties of 4-[8-amino-3-(1-methylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;thietane-3-carbaldehyde?

4-[8-amino-3-(1-methylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;thietane-3-carbaldehyde has a molecular weight of 597.67 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-amino-3-(1-methylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;thietane-3-carbaldehyde is sourced from PubChem (CID 144510173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).