4-[8-amino-3-[(3R,9aR)-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C28H25F4N7O2 — CID 76902941

IUPAC4-[8-amino-3-[(3R,9aR)-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESNc1nccn2c([C@@H]3CC[C@H]4CCCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c12
InChIInChI=1S/C28H25F4N7O2/c29-20-12-15(27(41)36-21-13-17(8-9-34-21)28(30,31)32)5-7-19(20)23-24-25(33)35-10-11-38(24)26(37-23)16-4-6-18-2-1-3-22(40)39(18)14-16/h5,7-13,16,18H,1-4,6,14H2,(H2,33,35)(H,34,36,41)/t16-,18-/m1/s1
InChIKeyXSUYQLBHTVQHJS-SJLPKXTDSA-N
MW567.55 g/mol
LogP5.04
Rot. Bonds4

About 4-[8-amino-3-[(3R,9aR)-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[8-amino-3-[(3R,9aR)-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 76902941) has the molecular formula C28H25F4N7O2 and a molecular weight of 567.55 g/mol. Its IUPAC name is 4-[8-amino-3-[(3R,9aR)-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(3R,9aR)-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID76902941
Molecular FormulaC28H25F4N7O2
Molecular Weight567.55 g/mol
Exact Mass567.20
IUPAC Name4-[8-amino-3-[(3R,9aR)-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESNc1nccn2c([C@@H]3CC[C@H]4CCCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c12
InChIInChI=1S/C28H25F4N7O2/c29-20-12-15(27(41)36-21-13-17(8-9-34-21)28(30,31)32)5-7-19(20)23-24-25(33)35-10-11-38(24)26(37-23)16-4-6-18-2-1-3-22(40)39(18)14-16/h5,7-13,16,18H,1-4,6,14H2,(H2,33,35)(H,34,36,41)/t16-,18-/m1/s1
InChIKeyXSUYQLBHTVQHJS-SJLPKXTDSA-N
XLogP5.04
TPSA118.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.55
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[8-amino-3-[(3R,9aR)-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(3R,9aR)-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[8-amino-3-[(3R,9aR)-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 76902941) is 4-[8-amino-3-[(3R,9aR)-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[8-amino-3-[(3R,9aR)-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[8-amino-3-[(3R,9aR)-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is Nc1nccn2c([C@@H]3CC[C@H]4CCCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c12.
What is the InChIKey of 4-[8-amino-3-[(3R,9aR)-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is XSUYQLBHTVQHJS-SJLPKXTDSA-N. The full InChI is InChI=1S/C28H25F4N7O2/c29-20-12-15(27(41)36-21-13-17(8-9-34-21)28(30,31)32)5-7-19(20)23-24-25(33)35-10-11-38(24)26(37-23)16-4-6-18-2-1-3-22(40)39(18)14-16/h5,7-13,16,18H,1-4,6,14H2,(H2,33,35)(H,34,36,41)/t16-,18-/m1/s1.
What are the key properties of 4-[8-amino-3-[(3R,9aR)-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[8-amino-3-[(3R,9aR)-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 567.55 g/mol, XLogP of 5.04, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[(3R,9aR)-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 76902941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).