4-[3-[(4aS,7R)-2-methyl-1-oxo-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c]pyrimidin-7-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C28H27F3N8O2 — CID 76902567

IUPAC4-[3-[(4aS,7R)-2-methyl-1-oxo-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c]pyrimidin-7-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCN1CC[C@@H]2CC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)CN2C1=O
InChIInChI=1S/C28H27F3N8O2/c1-37-12-9-20-7-6-18(15-39(20)27(37)41)25-36-22(23-24(32)34-11-13-38(23)25)16-2-4-17(5-3-16)26(40)35-21-14-19(8-10-33-21)28(29,30)31/h2-5,8,10-11,13-14,18,20H,6-7,9,12,15H2,1H3,(H2,32,34)(H,33,35,40)/t18-,20+/m1/s1
InChIKeyNHGWRSGWOHSFKY-QUCCMNQESA-N
MW564.57 g/mol
LogP4.65
Rot. Bonds4

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

4-[3-[(4aS,7R)-2-methyl-1-oxo-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c]pyrimidin-7-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 76902567) has the molecular formula C28H27F3N8O2 and a molecular weight of 564.57 g/mol. Its IUPAC name is 4-[3-[(4aS,7R)-2-methyl-1-oxo-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c]pyrimidin-7-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[3-[(4aS,7R)-2-methyl-1-oxo-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c]pyrimidin-7-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID76902567
Molecular FormulaC28H27F3N8O2
Molecular Weight564.57 g/mol
Exact Mass564.22
IUPAC Name4-[3-[(4aS,7R)-2-methyl-1-oxo-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c]pyrimidin-7-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCN1CC[C@@H]2CC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)CN2C1=O
InChIInChI=1S/C28H27F3N8O2/c1-37-12-9-20-7-6-18(15-39(20)27(37)41)25-36-22(23-24(32)34-11-13-38(23)25)16-2-4-17(5-3-16)26(40)35-21-14-19(8-10-33-21)28(29,30)31/h2-5,8,10-11,13-14,18,20H,6-7,9,12,15H2,1H3,(H2,32,34)(H,33,35,40)/t18-,20+/m1/s1
InChIKeyNHGWRSGWOHSFKY-QUCCMNQESA-N
XLogP4.65
TPSA121.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.57
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[3-[(4aS,7R)-2-methyl-1-oxo-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c]pyrimidin-7-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-[(4aS,7R)-2-methyl-1-oxo-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c]pyrimidin-7-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[3-[(4aS,7R)-2-methyl-1-oxo-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c]pyrimidin-7-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 76902567) is 4-[3-[(4aS,7R)-2-methyl-1-oxo-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c]pyrimidin-7-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[3-[(4aS,7R)-2-methyl-1-oxo-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c]pyrimidin-7-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[3-[(4aS,7R)-2-methyl-1-oxo-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c]pyrimidin-7-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CN1CC[C@@H]2CC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)CN2C1=O.
What is the InChIKey of 4-[3-[(4aS,7R)-2-methyl-1-oxo-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c]pyrimidin-7-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is NHGWRSGWOHSFKY-QUCCMNQESA-N. The full InChI is InChI=1S/C28H27F3N8O2/c1-37-12-9-20-7-6-18(15-39(20)27(37)41)25-36-22(23-24(32)34-11-13-38(23)25)16-2-4-17(5-3-16)26(40)35-21-14-19(8-10-33-21)28(29,30)31/h2-5,8,10-11,13-14,18,20H,6-7,9,12,15H2,1H3,(H2,32,34)(H,33,35,40)/t18-,20+/m1/s1.
What are the key properties of 4-[3-[(4aS,7R)-2-methyl-1-oxo-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c]pyrimidin-7-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[3-[(4aS,7R)-2-methyl-1-oxo-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c]pyrimidin-7-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 564.57 g/mol, XLogP of 4.65, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4aS,7R)-2-methyl-1-oxo-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c]pyrimidin-7-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 76902567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).