4-[8-amino-3-[(2S)-1-buta-2,3-dienoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

About 4-[8-amino-3-[(2S)-1-buta-2,3-dienoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[8-amino-3-[(2S)-1-buta-2,3-dienoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 175021417) has the molecular formula C27H22F3N7O2 and a molecular weight of 533.51 g/mol. Its IUPAC name is 4-[8-amino-3-[(2S)-1-buta-2,3-dienoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name	4-[8-amino-3-[(2S)-1-buta-2,3-dienoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID	175021417
Molecular Formula	C27H22F3N7O2
Molecular Weight	533.51 g/mol
Exact Mass	533.18
IUPAC Name	4-[8-amino-3-[(2S)-1-buta-2,3-dienoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILES	C=C=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c2c(N)nccn12
InChI	InChI=1S/C27H22F3N7O2/c1-2-4-21(38)36-13-3-5-19(36)25-35-22(23-24(31)33-12-14-37(23)25)16-6-8-17(9-7-16)26(39)34-20-15-18(10-11-32-20)27(28,29)30/h4,6-12,14-15,19H,1,3,5,13H2,(H2,31,33)(H,32,34,39)/t19-/m0/s1
InChIKey	KPHKOXLSQHTLNN-IBGZPJMESA-N
XLogP	4.65
TPSA	118.51 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	5
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.51
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 4-[8-amino-3-[(2S)-1-buta-2,3-dienoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 175021417) is 4-[8-amino-3-[(2S)-1-buta-2,3-dienoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

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

The canonical SMILES for 4-[8-amino-3-[(2S)-1-buta-2,3-dienoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is C=C=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c2c(N)nccn12.

What is the InChIKey of 4-[8-amino-3-[(2S)-1-buta-2,3-dienoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The InChIKey is KPHKOXLSQHTLNN-IBGZPJMESA-N. The full InChI is InChI=1S/C27H22F3N7O2/c1-2-4-21(38)36-13-3-5-19(36)25-35-22(23-24(31)33-12-14-37(23)25)16-6-8-17(9-7-16)26(39)34-20-15-18(10-11-32-20)27(28,29)30/h4,6-12,14-15,19H,1,3,5,13H2,(H2,31,33)(H,32,34,39)/t19-/m0/s1.

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

4-[8-amino-3-[(2S)-1-buta-2,3-dienoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 533.51 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-amino-3-[(2S)-1-buta-2,3-dienoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 175021417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).