4-[3-[(6S,8aR)-6-methyl-3-oxo-5,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C29H28F3N7O4 — CID 121455019

IUPAC4-[3-[(6S,8aR)-6-methyl-3-oxo-5,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc([C@@]2(C)CC[C@@H]3COC(=O)N3C2)n2ccnc(N)c12
InChIInChI=1S/C29H28F3N7O4/c1-3-42-20-12-16(25(40)36-21-13-17(7-9-34-21)29(30,31)32)4-5-19(20)22-23-24(33)35-10-11-38(23)26(37-22)28(2)8-6-18-14-43-27(41)39(18)15-28/h4-5,7,9-13,18H,3,6,8,14-15H2,1-2H3,(H2,33,35)(H,34,36,40)/t18-,28+/m1/s1
InChIKeyHZBFBSZOVNDXHC-WRHNGFHOSA-N
MW595.58 g/mol
LogP4.92
Rot. Bonds6

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

4-[3-[(6S,8aR)-6-methyl-3-oxo-5,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 121455019) has the molecular formula C29H28F3N7O4 and a molecular weight of 595.58 g/mol. Its IUPAC name is 4-[3-[(6S,8aR)-6-methyl-3-oxo-5,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[3-[(6S,8aR)-6-methyl-3-oxo-5,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID121455019
Molecular FormulaC29H28F3N7O4
Molecular Weight595.58 g/mol
Exact Mass595.22
IUPAC Name4-[3-[(6S,8aR)-6-methyl-3-oxo-5,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc([C@@]2(C)CC[C@@H]3COC(=O)N3C2)n2ccnc(N)c12
InChIInChI=1S/C29H28F3N7O4/c1-3-42-20-12-16(25(40)36-21-13-17(7-9-34-21)29(30,31)32)4-5-19(20)22-23-24(33)35-10-11-38(23)26(37-22)28(2)8-6-18-14-43-27(41)39(18)15-28/h4-5,7,9-13,18H,3,6,8,14-15H2,1-2H3,(H2,33,35)(H,34,36,40)/t18-,28+/m1/s1
InChIKeyHZBFBSZOVNDXHC-WRHNGFHOSA-N
XLogP4.92
TPSA136.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.58
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[3-[(6S,8aR)-6-methyl-3-oxo-5,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(6S,8aR)-6-methyl-3-oxo-5,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[3-[(6S,8aR)-6-methyl-3-oxo-5,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 121455019) is 4-[3-[(6S,8aR)-6-methyl-3-oxo-5,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[3-[(6S,8aR)-6-methyl-3-oxo-5,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[3-[(6S,8aR)-6-methyl-3-oxo-5,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc([C@@]2(C)CC[C@@H]3COC(=O)N3C2)n2ccnc(N)c12.
What is the InChIKey of 4-[3-[(6S,8aR)-6-methyl-3-oxo-5,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is HZBFBSZOVNDXHC-WRHNGFHOSA-N. The full InChI is InChI=1S/C29H28F3N7O4/c1-3-42-20-12-16(25(40)36-21-13-17(7-9-34-21)29(30,31)32)4-5-19(20)22-23-24(33)35-10-11-38(23)26(37-22)28(2)8-6-18-14-43-27(41)39(18)15-28/h4-5,7,9-13,18H,3,6,8,14-15H2,1-2H3,(H2,33,35)(H,34,36,40)/t18-,28+/m1/s1.
What are the key properties of 4-[3-[(6S,8aR)-6-methyl-3-oxo-5,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[3-[(6S,8aR)-6-methyl-3-oxo-5,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 595.58 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(6S,8aR)-6-methyl-3-oxo-5,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-6-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 121455019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).