4-[3-[(6R,8aS)-2-methyl-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C27H25F3N8O2 — CID 77105256

IUPAC4-[3-[(6R,8aS)-2-methyl-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCN1C[C@@H]2CC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)CN2C1=O
InChIInChI=1S/C27H25F3N8O2/c1-36-14-19-7-6-17(13-38(19)26(36)40)24-35-21(22-23(31)33-10-11-37(22)24)15-2-4-16(5-3-15)25(39)34-20-12-18(8-9-32-20)27(28,29)30/h2-5,8-12,17,19H,6-7,13-14H2,1H3,(H2,31,33)(H,32,34,39)/t17-,19+/m1/s1
InChIKeyLNEKAOSGMIMLFY-MJGOQNOKSA-N
MW550.55 g/mol
LogP4.26
Rot. Bonds4

About 4-[3-[(6R,8aS)-2-methyl-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[3-[(6R,8aS)-2-methyl-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 77105256) has the molecular formula C27H25F3N8O2 and a molecular weight of 550.55 g/mol. Its IUPAC name is 4-[3-[(6R,8aS)-2-methyl-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[3-[(6R,8aS)-2-methyl-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID77105256
Molecular FormulaC27H25F3N8O2
Molecular Weight550.55 g/mol
Exact Mass550.21
IUPAC Name4-[3-[(6R,8aS)-2-methyl-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCN1C[C@@H]2CC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)CN2C1=O
InChIInChI=1S/C27H25F3N8O2/c1-36-14-19-7-6-17(13-38(19)26(36)40)24-35-21(22-23(31)33-10-11-37(22)24)15-2-4-16(5-3-15)25(39)34-20-12-18(8-9-32-20)27(28,29)30/h2-5,8-12,17,19H,6-7,13-14H2,1H3,(H2,31,33)(H,32,34,39)/t17-,19+/m1/s1
InChIKeyLNEKAOSGMIMLFY-MJGOQNOKSA-N
XLogP4.26
TPSA121.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.55
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[3-[(6R,8aS)-2-methyl-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-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-[(6R,8aS)-2-methyl-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[3-[(6R,8aS)-2-methyl-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 77105256) is 4-[3-[(6R,8aS)-2-methyl-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[3-[(6R,8aS)-2-methyl-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[3-[(6R,8aS)-2-methyl-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CN1C[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-[(6R,8aS)-2-methyl-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is LNEKAOSGMIMLFY-MJGOQNOKSA-N. The full InChI is InChI=1S/C27H25F3N8O2/c1-36-14-19-7-6-17(13-38(19)26(36)40)24-35-21(22-23(31)33-10-11-37(22)24)15-2-4-16(5-3-15)25(39)34-20-12-18(8-9-32-20)27(28,29)30/h2-5,8-12,17,19H,6-7,13-14H2,1H3,(H2,31,33)(H,32,34,39)/t17-,19+/m1/s1.
What are the key properties of 4-[3-[(6R,8aS)-2-methyl-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[3-[(6R,8aS)-2-methyl-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 550.55 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(6R,8aS)-2-methyl-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 77105256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).