4-[8-amino-3-[(3R)-1-[(3R)-1-methylpyrrolidine-3-carbonyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;formic acid

C31H33F3N8O4 — CID 90311674

IUPAC4-[8-amino-3-[(3R)-1-[(3R)-1-methylpyrrolidine-3-carbonyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;formic acid
SMILESCN1CC[C@@H](C(=O)N2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)C2)C1.O=CO
InChIInChI=1S/C30H31F3N8O2.CH2O2/c1-39-13-9-21(16-39)29(43)40-12-2-3-20(17-40)27-38-24(25-26(34)36-11-14-41(25)27)18-4-6-19(7-5-18)28(42)37-23-15-22(8-10-35-23)30(31,32)33;2-1-3/h4-8,10-11,14-15,20-21H,2-3,9,12-13,16-17H2,1H3,(H2,34,36)(H,35,37,42);1H,(H,2,3)/t20-,21-;/m1./s1
InChIKeyNHBKNZJLDSHDBL-MUCZFFFMSA-N
MW638.65 g/mol
LogP4.00
Rot. Bonds5

About 4-[8-amino-3-[(3R)-1-[(3R)-1-methylpyrrolidine-3-carbonyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;formic acid

4-[8-amino-3-[(3R)-1-[(3R)-1-methylpyrrolidine-3-carbonyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;formic acid (PubChem CID 90311674) has the molecular formula C31H33F3N8O4 and a molecular weight of 638.65 g/mol. Its IUPAC name is 4-[8-amino-3-[(3R)-1-[(3R)-1-methylpyrrolidine-3-carbonyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;formic acid.

Molecular Properties

Compound Name4-[8-amino-3-[(3R)-1-[(3R)-1-methylpyrrolidine-3-carbonyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;formic acid
PubChem CID90311674
Molecular FormulaC31H33F3N8O4
Molecular Weight638.65 g/mol
Exact Mass638.26
IUPAC Name4-[8-amino-3-[(3R)-1-[(3R)-1-methylpyrrolidine-3-carbonyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;formic acid
SMILESCN1CC[C@@H](C(=O)N2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)C2)C1.O=CO
InChIInChI=1S/C30H31F3N8O2.CH2O2/c1-39-13-9-21(16-39)29(43)40-12-2-3-20(17-40)27-38-24(25-26(34)36-11-14-41(25)27)18-4-6-19(7-5-18)28(42)37-23-15-22(8-10-35-23)30(31,32)33;2-1-3/h4-8,10-11,14-15,20-21H,2-3,9,12-13,16-17H2,1H3,(H2,34,36)(H,35,37,42);1H,(H,2,3)/t20-,21-;/m1./s1
InChIKeyNHBKNZJLDSHDBL-MUCZFFFMSA-N
XLogP4.00
TPSA159.05 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.65
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(3R)-1-[(3R)-1-methylpyrrolidine-3-carbonyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;formic acid?
The IUPAC name of 4-[8-amino-3-[(3R)-1-[(3R)-1-methylpyrrolidine-3-carbonyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;formic acid (CID 90311674) is 4-[8-amino-3-[(3R)-1-[(3R)-1-methylpyrrolidine-3-carbonyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;formic acid.
What is the SMILES notation for 4-[8-amino-3-[(3R)-1-[(3R)-1-methylpyrrolidine-3-carbonyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;formic acid?
The canonical SMILES for 4-[8-amino-3-[(3R)-1-[(3R)-1-methylpyrrolidine-3-carbonyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;formic acid is CN1CC[C@@H](C(=O)N2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)C2)C1.O=CO.
What is the InChIKey of 4-[8-amino-3-[(3R)-1-[(3R)-1-methylpyrrolidine-3-carbonyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;formic acid?
The InChIKey is NHBKNZJLDSHDBL-MUCZFFFMSA-N. The full InChI is InChI=1S/C30H31F3N8O2.CH2O2/c1-39-13-9-21(16-39)29(43)40-12-2-3-20(17-40)27-38-24(25-26(34)36-11-14-41(25)27)18-4-6-19(7-5-18)28(42)37-23-15-22(8-10-35-23)30(31,32)33;2-1-3/h4-8,10-11,14-15,20-21H,2-3,9,12-13,16-17H2,1H3,(H2,34,36)(H,35,37,42);1H,(H,2,3)/t20-,21-;/m1./s1.
What are the key properties of 4-[8-amino-3-[(3R)-1-[(3R)-1-methylpyrrolidine-3-carbonyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;formic acid?
4-[8-amino-3-[(3R)-1-[(3R)-1-methylpyrrolidine-3-carbonyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;formic acid has a molecular weight of 638.65 g/mol, XLogP of 4.00, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[(3R)-1-[(3R)-1-methylpyrrolidine-3-carbonyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;formic acid is sourced from PubChem (CID 90311674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).