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

C26H22F3N7O2 — CID 134264531

IUPAC4-[5-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-pyridin-2-yl-3-(trifluoromethyl)benzamide
SMILESC=CC(=O)N1CCC(c2nc(-c3ccc(C(=O)Nc4ccccn4)cc3C(F)(F)F)n3c(N)nccc23)C1
InChIInChI=1S/C26H22F3N7O2/c1-2-21(37)35-12-9-16(14-35)22-19-8-11-32-25(30)36(19)23(34-22)17-7-6-15(13-18(17)26(27,28)29)24(38)33-20-5-3-4-10-31-20/h2-8,10-11,13,16H,1,9,12,14H2,(H2,30,32)(H,31,33,38)
InChIKeyOIYGVOIDICFWJE-UHFFFAOYSA-N
MW521.50 g/mol
LogP4.15
Rot. Bonds5

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

4-[5-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-pyridin-2-yl-3-(trifluoromethyl)benzamide (PubChem CID 134264531) has the molecular formula C26H22F3N7O2 and a molecular weight of 521.50 g/mol. Its IUPAC name is 4-[5-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-pyridin-2-yl-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[5-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-pyridin-2-yl-3-(trifluoromethyl)benzamide
PubChem CID134264531
Molecular FormulaC26H22F3N7O2
Molecular Weight521.50 g/mol
Exact Mass521.18
IUPAC Name4-[5-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-pyridin-2-yl-3-(trifluoromethyl)benzamide
SMILESC=CC(=O)N1CCC(c2nc(-c3ccc(C(=O)Nc4ccccn4)cc3C(F)(F)F)n3c(N)nccc23)C1
InChIInChI=1S/C26H22F3N7O2/c1-2-21(37)35-12-9-16(14-35)22-19-8-11-32-25(30)36(19)23(34-22)17-7-6-15(13-18(17)26(27,28)29)24(38)33-20-5-3-4-10-31-20/h2-8,10-11,13,16H,1,9,12,14H2,(H2,30,32)(H,31,33,38)
InChIKeyOIYGVOIDICFWJE-UHFFFAOYSA-N
XLogP4.15
TPSA118.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.50
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-1-(1-prop-2-enoylpyrrolidin-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-prop-2-enoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-pyridin-2-yl-3-(trifluoromethyl)benzamide (CID 134264531) is 4-[5-amino-1-(1-prop-2-enoylpyrrolidin-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-prop-2-enoylpyrrolidin-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-prop-2-enoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-pyridin-2-yl-3-(trifluoromethyl)benzamide is C=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-prop-2-enoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-pyridin-2-yl-3-(trifluoromethyl)benzamide?
The InChIKey is OIYGVOIDICFWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N7O2/c1-2-21(37)35-12-9-16(14-35)22-19-8-11-32-25(30)36(19)23(34-22)17-7-6-15(13-18(17)26(27,28)29)24(38)33-20-5-3-4-10-31-20/h2-8,10-11,13,16H,1,9,12,14H2,(H2,30,32)(H,31,33,38).
What are the key properties of 4-[5-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-pyridin-2-yl-3-(trifluoromethyl)benzamide?
4-[5-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-pyridin-2-yl-3-(trifluoromethyl)benzamide has a molecular weight of 521.50 g/mol, XLogP of 4.15, 5 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-prop-2-enoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-pyridin-2-yl-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 134264531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).