4-[8-amino-3-[(1R,5S)-3-but-2-ynoyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C30H26F3N7O2 — CID 146177057

IUPAC4-[8-amino-3-[(1R,5S)-3-but-2-ynoyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCC#CC(=O)N1C[C@H]2[C@@H](C1c1nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn13)C2(C)C
InChIInChI=1S/C30H26F3N7O2/c1-4-5-21(41)40-15-19-22(29(19,2)3)24(40)27-38-23(25-26(34)36-12-13-39(25)27)16-6-8-17(9-7-16)28(42)37-20-14-18(10-11-35-20)30(31,32)33/h6-14,19,22,24H,15H2,1-3H3,(H2,34,36)(H,35,37,42)/t19-,22-,24?/m0/s1
InChIKeyMHHIYORYYRIWQB-XUPADYDASA-N
MW573.58 g/mol
LogP4.82
Rot. Bonds4

About 4-[8-amino-3-[(1R,5S)-3-but-2-ynoyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[8-amino-3-[(1R,5S)-3-but-2-ynoyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 146177057) has the molecular formula C30H26F3N7O2 and a molecular weight of 573.58 g/mol. Its IUPAC name is 4-[8-amino-3-[(1R,5S)-3-but-2-ynoyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(1R,5S)-3-but-2-ynoyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID146177057
Molecular FormulaC30H26F3N7O2
Molecular Weight573.58 g/mol
Exact Mass573.21
IUPAC Name4-[8-amino-3-[(1R,5S)-3-but-2-ynoyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCC#CC(=O)N1C[C@H]2[C@@H](C1c1nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn13)C2(C)C
InChIInChI=1S/C30H26F3N7O2/c1-4-5-21(41)40-15-19-22(29(19,2)3)24(40)27-38-23(25-26(34)36-12-13-39(25)27)16-6-8-17(9-7-16)28(42)37-20-14-18(10-11-35-20)30(31,32)33/h6-14,19,22,24H,15H2,1-3H3,(H2,34,36)(H,35,37,42)/t19-,22-,24?/m0/s1
InChIKeyMHHIYORYYRIWQB-XUPADYDASA-N
XLogP4.82
TPSA118.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.58
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[8-amino-3-[(1R,5S)-3-but-2-ynoyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(1R,5S)-3-but-2-ynoyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[8-amino-3-[(1R,5S)-3-but-2-ynoyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 146177057) is 4-[8-amino-3-[(1R,5S)-3-but-2-ynoyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-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-[(1R,5S)-3-but-2-ynoyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[8-amino-3-[(1R,5S)-3-but-2-ynoyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CC#CC(=O)N1C[C@H]2[C@@H](C1c1nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn13)C2(C)C.
What is the InChIKey of 4-[8-amino-3-[(1R,5S)-3-but-2-ynoyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is MHHIYORYYRIWQB-XUPADYDASA-N. The full InChI is InChI=1S/C30H26F3N7O2/c1-4-5-21(41)40-15-19-22(29(19,2)3)24(40)27-38-23(25-26(34)36-12-13-39(25)27)16-6-8-17(9-7-16)28(42)37-20-14-18(10-11-35-20)30(31,32)33/h6-14,19,22,24H,15H2,1-3H3,(H2,34,36)(H,35,37,42)/t19-,22-,24?/m0/s1.
What are the key properties of 4-[8-amino-3-[(1R,5S)-3-but-2-ynoyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[8-amino-3-[(1R,5S)-3-but-2-ynoyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 573.58 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[(1R,5S)-3-but-2-ynoyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 146177057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).