4-[8-amino-3-[4-(but-2-ynoylamino)cyclohexen-1-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

About 4-[8-amino-3-[4-(but-2-ynoylamino)cyclohexen-1-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[8-amino-3-[4-(but-2-ynoylamino)cyclohexen-1-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 138500499) has the molecular formula C29H23F4N7O2 and a molecular weight of 577.54 g/mol. Its IUPAC name is 4-[8-amino-3-[4-(but-2-ynoylamino)cyclohexen-1-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name	4-[8-amino-3-[4-(but-2-ynoylamino)cyclohexen-1-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID	138500499
Molecular Formula	C29H23F4N7O2
Molecular Weight	577.54 g/mol
Exact Mass	577.18
IUPAC Name	4-[8-amino-3-[4-(but-2-ynoylamino)cyclohexen-1-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILES	CC#CC(=O)NC1CC=C(c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)CC1
InChI	InChI=1S/C29H23F4N7O2/c1-2-3-23(41)37-19-7-4-16(5-8-19)27-39-24(25-26(34)36-12-13-40(25)27)20-9-6-17(14-21(20)30)28(42)38-22-15-18(10-11-35-22)29(31,32)33/h4,6,9-15,19H,5,7-8H2,1H3,(H2,34,36)(H,37,41)(H,35,38,42)
InChIKey	GMZIJXJQOINEFM-UHFFFAOYSA-N
XLogP	4.86
TPSA	127.30 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	5
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.54
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[4-(but-2-ynoylamino)cyclohexen-1-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The IUPAC name of 4-[8-amino-3-[4-(but-2-ynoylamino)cyclohexen-1-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 138500499) is 4-[8-amino-3-[4-(but-2-ynoylamino)cyclohexen-1-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

What is the SMILES notation for 4-[8-amino-3-[4-(but-2-ynoylamino)cyclohexen-1-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The canonical SMILES for 4-[8-amino-3-[4-(but-2-ynoylamino)cyclohexen-1-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CC#CC(=O)NC1CC=C(c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)CC1.

What is the InChIKey of 4-[8-amino-3-[4-(but-2-ynoylamino)cyclohexen-1-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The InChIKey is GMZIJXJQOINEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F4N7O2/c1-2-3-23(41)37-19-7-4-16(5-8-19)27-39-24(25-26(34)36-12-13-40(25)27)20-9-6-17(14-21(20)30)28(42)38-22-15-18(10-11-35-22)29(31,32)33/h4,6,9-15,19H,5,7-8H2,1H3,(H2,34,36)(H,37,41)(H,35,38,42).

What are the key properties of 4-[8-amino-3-[4-(but-2-ynoylamino)cyclohexen-1-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

4-[8-amino-3-[4-(but-2-ynoylamino)cyclohexen-1-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 577.54 g/mol, XLogP of 4.86, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-amino-3-[4-(but-2-ynoylamino)cyclohexen-1-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 138500499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).