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

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

4-[8-amino-3-[(2S)-1-(4-methoxybut-2-enoyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 123352731) has the molecular formula C28H26F3N7O3 and a molecular weight of 565.56 g/mol. Its IUPAC name is 4-[8-amino-3-[(2S)-1-(4-methoxybut-2-enoyl)pyrrolidin-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-(4-methoxybut-2-enoyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID	123352731
Molecular Formula	C28H26F3N7O3
Molecular Weight	565.56 g/mol
Exact Mass	565.20
IUPAC Name	4-[8-amino-3-[(2S)-1-(4-methoxybut-2-enoyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILES	COCC=CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c2c(N)nccn12
InChI	InChI=1S/C28H26F3N7O3/c1-41-15-3-5-22(39)37-13-2-4-20(37)26-36-23(24-25(32)34-12-14-38(24)26)17-6-8-18(9-7-17)27(40)35-21-16-19(10-11-33-21)28(29,30)31/h3,5-12,14,16,20H,2,4,13,15H2,1H3,(H2,32,34)(H,33,35,40)/t20-/m0/s1
InChIKey	QAXJYXNVEMCNDP-FQEVSTJZSA-N
XLogP	4.51
TPSA	127.74 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.56
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(4-methoxybut-2-enoyl)pyrrolidin-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-(4-methoxybut-2-enoyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 123352731) is 4-[8-amino-3-[(2S)-1-(4-methoxybut-2-enoyl)pyrrolidin-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-(4-methoxybut-2-enoyl)pyrrolidin-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-(4-methoxybut-2-enoyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is COCC=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-(4-methoxybut-2-enoyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The InChIKey is QAXJYXNVEMCNDP-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H26F3N7O3/c1-41-15-3-5-22(39)37-13-2-4-20(37)26-36-23(24-25(32)34-12-14-38(24)26)17-6-8-18(9-7-17)27(40)35-21-16-19(10-11-33-21)28(29,30)31/h3,5-12,14,16,20H,2,4,13,15H2,1H3,(H2,32,34)(H,33,35,40)/t20-/m0/s1.

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

4-[8-amino-3-[(2S)-1-(4-methoxybut-2-enoyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 565.56 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-amino-3-[(2S)-1-(4-methoxybut-2-enoyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 123352731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).