4-[8-amino-3-[(7R,9aS)-4-oxo-2-(pyridine-4-carbonyl)-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide

C33H28F3N9O3 — CID 77107255

IUPAC4-[8-amino-3-[(7R,9aS)-4-oxo-2-(pyridine-4-carbonyl)-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESC1C[C@H]2CN(CC(=O)N2C[C@@H]1C3=NC(=C4N3C=CN=C4N)C5=CC=C(C=C5)C(=O)NC6=NC=CC(=C6)C(F)(F)F)C(=O)C7=CC=NC=C7
InChIInChI=1S/C33H28F3N9O3/c34-33(35,36)23-9-12-39-25(15-23)41-31(47)20-3-1-19(2-4-20)27-28-29(37)40-13-14-44(28)30(42-27)22-5-6-24-17-43(18-26(46)45(24)16-22)32(48)21-7-10-38-11-8-21/h1-4,7-15,22,24H,5-6,16-18H2,(H2,37,40)(H,39,41,47)/t22-,24+/m1/s1
InChIKeyFFQIGYMSCJTNIO-VWNXMTODSA-N
MW655.60 g/mol
LogP3.10
Rot. Bonds5

About 4-[8-amino-3-[(7R,9aS)-4-oxo-2-(pyridine-4-carbonyl)-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide

4-[8-amino-3-[(7R,9aS)-4-oxo-2-(pyridine-4-carbonyl)-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide (PubChem CID 77107255) has the molecular formula C33H28F3N9O3 and a molecular weight of 655.60 g/mol. Its IUPAC name is 4-[8-amino-3-[(7R,9aS)-4-oxo-2-(pyridine-4-carbonyl)-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(7R,9aS)-4-oxo-2-(pyridine-4-carbonyl)-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
PubChem CID77107255
Molecular FormulaC33H28F3N9O3
Molecular Weight655.60 g/mol
Exact Mass655.23
IUPAC Name4-[8-amino-3-[(7R,9aS)-4-oxo-2-(pyridine-4-carbonyl)-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESC1C[C@H]2CN(CC(=O)N2C[C@@H]1C3=NC(=C4N3C=CN=C4N)C5=CC=C(C=C5)C(=O)NC6=NC=CC(=C6)C(F)(F)F)C(=O)C7=CC=NC=C7
InChIInChI=1S/C33H28F3N9O3/c34-33(35,36)23-9-12-39-25(15-23)41-31(47)20-3-1-19(2-4-20)27-28-29(37)40-13-14-44(28)30(42-27)22-5-6-24-17-43(18-26(46)45(24)16-22)32(48)21-7-10-38-11-8-21/h1-4,7-15,22,24H,5-6,16-18H2,(H2,37,40)(H,39,41,47)/t22-,24+/m1/s1
InChIKeyFFQIGYMSCJTNIO-VWNXMTODSA-N
XLogP3.10
TPSA152.00 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms48
Complexity1180

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.60
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 4-[8-amino-3-[(7R,9aS)-4-oxo-2-(pyridine-4-carbonyl)-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(7R,9aS)-4-oxo-2-(pyridine-4-carbonyl)-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide?
The IUPAC name of 4-[8-amino-3-[(7R,9aS)-4-oxo-2-(pyridine-4-carbonyl)-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide (CID 77107255) is 4-[8-amino-3-[(7R,9aS)-4-oxo-2-(pyridine-4-carbonyl)-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[8-amino-3-[(7R,9aS)-4-oxo-2-(pyridine-4-carbonyl)-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide?
The canonical SMILES for 4-[8-amino-3-[(7R,9aS)-4-oxo-2-(pyridine-4-carbonyl)-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide is C1C[C@H]2CN(CC(=O)N2C[C@@H]1C3=NC(=C4N3C=CN=C4N)C5=CC=C(C=C5)C(=O)NC6=NC=CC(=C6)C(F)(F)F)C(=O)C7=CC=NC=C7.
What is the InChIKey of 4-[8-amino-3-[(7R,9aS)-4-oxo-2-(pyridine-4-carbonyl)-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide?
The InChIKey is FFQIGYMSCJTNIO-VWNXMTODSA-N. The full InChI is InChI=1S/C33H28F3N9O3/c34-33(35,36)23-9-12-39-25(15-23)41-31(47)20-3-1-19(2-4-20)27-28-29(37)40-13-14-44(28)30(42-27)22-5-6-24-17-43(18-26(46)45(24)16-22)32(48)21-7-10-38-11-8-21/h1-4,7-15,22,24H,5-6,16-18H2,(H2,37,40)(H,39,41,47)/t22-,24+/m1/s1.
What are the key properties of 4-[8-amino-3-[(7R,9aS)-4-oxo-2-(pyridine-4-carbonyl)-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide?
4-[8-amino-3-[(7R,9aS)-4-oxo-2-(pyridine-4-carbonyl)-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide has a molecular weight of 655.60 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[(7R,9aS)-4-oxo-2-(pyridine-4-carbonyl)-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-7-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide is sourced from PubChem (CID 77107255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).