(4aR,8aR)-6-(7-methoxy-5H-pyrrolo[2,3-b]pyrazin-2-yl)-N-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxamide

C22H24F3N7O4 — CID 170788778

IUPAC(4aR,8aR)-6-(7-methoxy-5H-pyrrolo[2,3-b]pyrazin-2-yl)-N-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxamide
SMILESCOc1c[nH]c2ncc(N3CC[C@@H]4[C@@H](C3)OCCN4C(=O)Nc3cc(C(F)(F)F)cn(C)c3=O)nc12
InChIInChI=1S/C22H24F3N7O4/c1-30-10-12(22(23,24)25)7-13(20(30)33)28-21(34)32-5-6-36-16-11-31(4-3-14(16)32)17-9-27-19-18(29-17)15(35-2)8-26-19/h7-10,14,16H,3-6,11H2,1-2H3,(H,26,27)(H,28,34)/t14-,16-/m1/s1
InChIKeyDUBXXZSNMGFDJY-GDBMZVCRSA-N
MW507.47 g/mol
LogP2.20
Rot. Bonds3

About (4aR,8aR)-6-(7-methoxy-5H-pyrrolo[2,3-b]pyrazin-2-yl)-N-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxamide

(4aR,8aR)-6-(7-methoxy-5H-pyrrolo[2,3-b]pyrazin-2-yl)-N-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxamide (PubChem CID 170788778) has the molecular formula C22H24F3N7O4 and a molecular weight of 507.47 g/mol. Its IUPAC name is (4aR,8aR)-6-(7-methoxy-5H-pyrrolo[2,3-b]pyrazin-2-yl)-N-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxamide.

Molecular Properties

Compound Name(4aR,8aR)-6-(7-methoxy-5H-pyrrolo[2,3-b]pyrazin-2-yl)-N-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxamide
PubChem CID170788778
Molecular FormulaC22H24F3N7O4
Molecular Weight507.47 g/mol
Exact Mass507.18
IUPAC Name(4aR,8aR)-6-(7-methoxy-5H-pyrrolo[2,3-b]pyrazin-2-yl)-N-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxamide
SMILESCOc1c[nH]c2ncc(N3CC[C@@H]4[C@@H](C3)OCCN4C(=O)Nc3cc(C(F)(F)F)cn(C)c3=O)nc12
InChIInChI=1S/C22H24F3N7O4/c1-30-10-12(22(23,24)25)7-13(20(30)33)28-21(34)32-5-6-36-16-11-31(4-3-14(16)32)17-9-27-19-18(29-17)15(35-2)8-26-19/h7-10,14,16H,3-6,11H2,1-2H3,(H,26,27)(H,28,34)/t14-,16-/m1/s1
InChIKeyDUBXXZSNMGFDJY-GDBMZVCRSA-N
XLogP2.20
TPSA117.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.47
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4aR,8aR)-6-(7-methoxy-5H-pyrrolo[2,3-b]pyrazin-2-yl)-N-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-6-(7-methoxy-5H-pyrrolo[2,3-b]pyrazin-2-yl)-N-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxamide?
The IUPAC name of (4aR,8aR)-6-(7-methoxy-5H-pyrrolo[2,3-b]pyrazin-2-yl)-N-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxamide (CID 170788778) is (4aR,8aR)-6-(7-methoxy-5H-pyrrolo[2,3-b]pyrazin-2-yl)-N-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxamide.
What is the SMILES notation for (4aR,8aR)-6-(7-methoxy-5H-pyrrolo[2,3-b]pyrazin-2-yl)-N-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxamide?
The canonical SMILES for (4aR,8aR)-6-(7-methoxy-5H-pyrrolo[2,3-b]pyrazin-2-yl)-N-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxamide is COc1c[nH]c2ncc(N3CC[C@@H]4[C@@H](C3)OCCN4C(=O)Nc3cc(C(F)(F)F)cn(C)c3=O)nc12.
What is the InChIKey of (4aR,8aR)-6-(7-methoxy-5H-pyrrolo[2,3-b]pyrazin-2-yl)-N-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxamide?
The InChIKey is DUBXXZSNMGFDJY-GDBMZVCRSA-N. The full InChI is InChI=1S/C22H24F3N7O4/c1-30-10-12(22(23,24)25)7-13(20(30)33)28-21(34)32-5-6-36-16-11-31(4-3-14(16)32)17-9-27-19-18(29-17)15(35-2)8-26-19/h7-10,14,16H,3-6,11H2,1-2H3,(H,26,27)(H,28,34)/t14-,16-/m1/s1.
What are the key properties of (4aR,8aR)-6-(7-methoxy-5H-pyrrolo[2,3-b]pyrazin-2-yl)-N-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxamide?
(4aR,8aR)-6-(7-methoxy-5H-pyrrolo[2,3-b]pyrazin-2-yl)-N-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxamide has a molecular weight of 507.47 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-6-(7-methoxy-5H-pyrrolo[2,3-b]pyrazin-2-yl)-N-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxamide is sourced from PubChem (CID 170788778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).