4-[8-amino-5-chloro-3-[(2R)-4-propanoylmorpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C26H23ClF3N7O3 — CID 89395270

IUPAC4-[8-amino-5-chloro-3-[(2R)-4-propanoylmorpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCCC(=O)N1CCO[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncc(Cl)n23)C1
InChIInChI=1S/C26H23ClF3N7O3/c1-2-20(38)36-9-10-40-17(13-36)24-35-21(22-23(31)33-12-18(27)37(22)24)14-3-5-15(6-4-14)25(39)34-19-11-16(7-8-32-19)26(28,29)30/h3-8,11-12,17H,2,9-10,13H2,1H3,(H2,31,33)(H,32,34,39)/t17-/m1/s1
InChIKeyDUXONRKSIMRGQH-QGZVFWFLSA-N
MW573.96 g/mol
LogP4.61
Rot. Bonds5

About 4-[8-amino-5-chloro-3-[(2R)-4-propanoylmorpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[8-amino-5-chloro-3-[(2R)-4-propanoylmorpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 89395270) has the molecular formula C26H23ClF3N7O3 and a molecular weight of 573.96 g/mol. Its IUPAC name is 4-[8-amino-5-chloro-3-[(2R)-4-propanoylmorpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[8-amino-5-chloro-3-[(2R)-4-propanoylmorpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID89395270
Molecular FormulaC26H23ClF3N7O3
Molecular Weight573.96 g/mol
Exact Mass573.15
IUPAC Name4-[8-amino-5-chloro-3-[(2R)-4-propanoylmorpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCCC(=O)N1CCO[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncc(Cl)n23)C1
InChIInChI=1S/C26H23ClF3N7O3/c1-2-20(38)36-9-10-40-17(13-36)24-35-21(22-23(31)33-12-18(27)37(22)24)14-3-5-15(6-4-14)25(39)34-19-11-16(7-8-32-19)26(28,29)30/h3-8,11-12,17H,2,9-10,13H2,1H3,(H2,31,33)(H,32,34,39)/t17-/m1/s1
InChIKeyDUXONRKSIMRGQH-QGZVFWFLSA-N
XLogP4.61
TPSA127.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.96
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-5-chloro-3-[(2R)-4-propanoylmorpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[8-amino-5-chloro-3-[(2R)-4-propanoylmorpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 89395270) is 4-[8-amino-5-chloro-3-[(2R)-4-propanoylmorpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[8-amino-5-chloro-3-[(2R)-4-propanoylmorpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[8-amino-5-chloro-3-[(2R)-4-propanoylmorpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CCC(=O)N1CCO[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncc(Cl)n23)C1.
What is the InChIKey of 4-[8-amino-5-chloro-3-[(2R)-4-propanoylmorpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is DUXONRKSIMRGQH-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H23ClF3N7O3/c1-2-20(38)36-9-10-40-17(13-36)24-35-21(22-23(31)33-12-18(27)37(22)24)14-3-5-15(6-4-14)25(39)34-19-11-16(7-8-32-19)26(28,29)30/h3-8,11-12,17H,2,9-10,13H2,1H3,(H2,31,33)(H,32,34,39)/t17-/m1/s1.
What are the key properties of 4-[8-amino-5-chloro-3-[(2R)-4-propanoylmorpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[8-amino-5-chloro-3-[(2R)-4-propanoylmorpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 573.96 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-5-chloro-3-[(2R)-4-propanoylmorpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 89395270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).