5-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-morpholin-4-yl-[1,3]oxazolo[4,5-b]pyridine-6-carboxamide

C27H31N9O3 — CID 168972137

About 5-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-morpholin-4-yl-[1,3]oxazolo[4,5-b]pyridine-6-carboxamide

5-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-morpholin-4-yl-[1,3]oxazolo[4,5-b]pyridine-6-carboxamide (PubChem CID 168972137) has the molecular formula C27H31N9O3 and a molecular weight of 529.61 g/mol. Its IUPAC name is 5-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-morpholin-4-yl-[1,3]oxazolo[4,5-b]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: 5-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-morpholin-4-yl-[1,3]oxazolo[4,5-b]pyridine-6-carboxamide
• PubChem CID: 168972137
• Molecular Formula: C27H31N9O3
• Molecular Weight: 529.61 g/mol
• Exact Mass: 529.25
• IUPAC Name: 5-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-morpholin-4-yl-[1,3]oxazolo[4,5-b]pyridine-6-carboxamide
• SMILES: Cn1cc(-c2cccc(NC(=O)c3cc4oc(N5CCOCC5)nc4nc3N3CCN4CCC[C@H]4C3)n2)cn1
• InChI: InChI=1S/C27H31N9O3/c1-33-16-18(15-28-33)21-5-2-6-23(29-21)30-26(37)20-14-22-24(32-27(39-22)35-10-12-38-13-11-35)31-25(20)36-9-8-34-7-3-4-19(34)17-36/h2,5-6,14-16,19H,3-4,7-13,17H2,1H3,(H,29,30,37)/t19-/m0/s1
• InChIKey: UNGHGRAGCHRCOP-IBGZPJMESA-N
• XLogP: 2.39
• TPSA: 117.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.61
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-morpholin-4-yl-[1,3]oxazolo[4,5-b]pyridine-6-carboxamide?

The IUPAC name of 5-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-morpholin-4-yl-[1,3]oxazolo[4,5-b]pyridine-6-carboxamide (CID 168972137) is 5-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-morpholin-4-yl-[1,3]oxazolo[4,5-b]pyridine-6-carboxamide.

What is the SMILES notation for 5-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-morpholin-4-yl-[1,3]oxazolo[4,5-b]pyridine-6-carboxamide?

The canonical SMILES for 5-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-morpholin-4-yl-[1,3]oxazolo[4,5-b]pyridine-6-carboxamide is Cn1cc(-c2cccc(NC(=O)c3cc4oc(N5CCOCC5)nc4nc3N3CCN4CCC[C@H]4C3)n2)cn1.

What is the InChIKey of 5-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-morpholin-4-yl-[1,3]oxazolo[4,5-b]pyridine-6-carboxamide?

The InChIKey is UNGHGRAGCHRCOP-IBGZPJMESA-N. The full InChI is InChI=1S/C27H31N9O3/c1-33-16-18(15-28-33)21-5-2-6-23(29-21)30-26(37)20-14-22-24(32-27(39-22)35-10-12-38-13-11-35)31-25(20)36-9-8-34-7-3-4-19(34)17-36/h2,5-6,14-16,19H,3-4,7-13,17H2,1H3,(H,29,30,37)/t19-/m0/s1.

What are the key properties of 5-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-morpholin-4-yl-[1,3]oxazolo[4,5-b]pyridine-6-carboxamide?

5-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-morpholin-4-yl-[1,3]oxazolo[4,5-b]pyridine-6-carboxamide has a molecular weight of 529.61 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-morpholin-4-yl-[1,3]oxazolo[4,5-b]pyridine-6-carboxamide is sourced from PubChem (CID 168972137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).