4-[3-[(1S,6R,8aR)-1-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C28H26F3N7O2 — CID 76853148

IUPAC4-[3-[(1S,6R,8aR)-1-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESC[C@H]1CC(=O)N2C[C@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)CC[C@H]12
InChIInChI=1S/C28H26F3N7O2/c1-15-12-22(39)38-14-18(6-7-20(15)38)26-36-23(24-25(32)34-10-11-37(24)26)16-2-4-17(5-3-16)27(40)35-21-13-19(8-9-33-21)28(29,30)31/h2-5,8-11,13,15,18,20H,6-7,12,14H2,1H3,(H2,32,34)(H,33,35,40)/t15-,18+,20+/m0/s1
InChIKeyYQHLUKXYMYTFGM-QKYXUNIQSA-N
MW549.56 g/mol
LogP4.76
Rot. Bonds4

About 4-[3-[(1S,6R,8aR)-1-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[3-[(1S,6R,8aR)-1-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 76853148) has the molecular formula C28H26F3N7O2 and a molecular weight of 549.56 g/mol. Its IUPAC name is 4-[3-[(1S,6R,8aR)-1-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[3-[(1S,6R,8aR)-1-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID76853148
Molecular FormulaC28H26F3N7O2
Molecular Weight549.56 g/mol
Exact Mass549.21
IUPAC Name4-[3-[(1S,6R,8aR)-1-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESC[C@H]1CC(=O)N2C[C@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)CC[C@H]12
InChIInChI=1S/C28H26F3N7O2/c1-15-12-22(39)38-14-18(6-7-20(15)38)26-36-23(24-25(32)34-10-11-37(24)26)16-2-4-17(5-3-16)27(40)35-21-13-19(8-9-33-21)28(29,30)31/h2-5,8-11,13,15,18,20H,6-7,12,14H2,1H3,(H2,32,34)(H,33,35,40)/t15-,18+,20+/m0/s1
InChIKeyYQHLUKXYMYTFGM-QKYXUNIQSA-N
XLogP4.76
TPSA118.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.56
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[3-[(1S,6R,8aR)-1-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-aminoimidazo[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-[3-[(1S,6R,8aR)-1-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[3-[(1S,6R,8aR)-1-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 76853148) is 4-[3-[(1S,6R,8aR)-1-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[3-[(1S,6R,8aR)-1-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[3-[(1S,6R,8aR)-1-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is C[C@H]1CC(=O)N2C[C@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)CC[C@H]12.
What is the InChIKey of 4-[3-[(1S,6R,8aR)-1-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is YQHLUKXYMYTFGM-QKYXUNIQSA-N. The full InChI is InChI=1S/C28H26F3N7O2/c1-15-12-22(39)38-14-18(6-7-20(15)38)26-36-23(24-25(32)34-10-11-37(24)26)16-2-4-17(5-3-16)27(40)35-21-13-19(8-9-33-21)28(29,30)31/h2-5,8-11,13,15,18,20H,6-7,12,14H2,1H3,(H2,32,34)(H,33,35,40)/t15-,18+,20+/m0/s1.
What are the key properties of 4-[3-[(1S,6R,8aR)-1-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[3-[(1S,6R,8aR)-1-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 549.56 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(1S,6R,8aR)-1-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 76853148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).