4-[5-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-pyridin-2-yl-3-(trifluoromethyl)benzamide

C27H22F3N7O2 — CID 134265386

IUPAC4-[5-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-pyridin-2-yl-3-(trifluoromethyl)benzamide
SMILESCC#CC(=O)N1CCC(c2nc(-c3ccc(C(=O)Nc4ccccn4)cc3C(F)(F)F)n3c(N)nccc23)C1
InChIInChI=1S/C27H22F3N7O2/c1-2-5-22(38)36-13-10-17(15-36)23-20-9-12-33-26(31)37(20)24(35-23)18-8-7-16(14-19(18)27(28,29)30)25(39)34-21-6-3-4-11-32-21/h3-4,6-9,11-12,14,17H,10,13,15H2,1H3,(H2,31,33)(H,32,34,39)
InChIKeyLRECFJFWXQQYBA-UHFFFAOYSA-N
MW533.51 g/mol
LogP3.98
Rot. Bonds4

About 4-[5-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-pyridin-2-yl-3-(trifluoromethyl)benzamide

4-[5-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-pyridin-2-yl-3-(trifluoromethyl)benzamide (PubChem CID 134265386) has the molecular formula C27H22F3N7O2 and a molecular weight of 533.51 g/mol. Its IUPAC name is 4-[5-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-pyridin-2-yl-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[5-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-pyridin-2-yl-3-(trifluoromethyl)benzamide
PubChem CID134265386
Molecular FormulaC27H22F3N7O2
Molecular Weight533.51 g/mol
Exact Mass533.18
IUPAC Name4-[5-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-pyridin-2-yl-3-(trifluoromethyl)benzamide
SMILESCC#CC(=O)N1CCC(c2nc(-c3ccc(C(=O)Nc4ccccn4)cc3C(F)(F)F)n3c(N)nccc23)C1
InChIInChI=1S/C27H22F3N7O2/c1-2-5-22(38)36-13-10-17(15-36)23-20-9-12-33-26(31)37(20)24(35-23)18-8-7-16(14-19(18)27(28,29)30)25(39)34-21-6-3-4-11-32-21/h3-4,6-9,11-12,14,17H,10,13,15H2,1H3,(H2,31,33)(H,32,34,39)
InChIKeyLRECFJFWXQQYBA-UHFFFAOYSA-N
XLogP3.98
TPSA118.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.51
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-pyridin-2-yl-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-[5-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-pyridin-2-yl-3-(trifluoromethyl)benzamide (CID 134265386) is 4-[5-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-pyridin-2-yl-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[5-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-pyridin-2-yl-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[5-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-pyridin-2-yl-3-(trifluoromethyl)benzamide is CC#CC(=O)N1CCC(c2nc(-c3ccc(C(=O)Nc4ccccn4)cc3C(F)(F)F)n3c(N)nccc23)C1.
What is the InChIKey of 4-[5-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-pyridin-2-yl-3-(trifluoromethyl)benzamide?
The InChIKey is LRECFJFWXQQYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N7O2/c1-2-5-22(38)36-13-10-17(15-36)23-20-9-12-33-26(31)37(20)24(35-23)18-8-7-16(14-19(18)27(28,29)30)25(39)34-21-6-3-4-11-32-21/h3-4,6-9,11-12,14,17H,10,13,15H2,1H3,(H2,31,33)(H,32,34,39).
What are the key properties of 4-[5-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-pyridin-2-yl-3-(trifluoromethyl)benzamide?
4-[5-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-pyridin-2-yl-3-(trifluoromethyl)benzamide has a molecular weight of 533.51 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-pyridin-2-yl-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 134265386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).