N-[(3R,3aR,5R,6aR)-3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-6-methoxypyridine-3-carboxamide

C31H33N7O4 — CID 163209131

About N-[(3R,3aR,5R,6aR)-3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-6-methoxypyridine-3-carboxamide

N-[(3R,3aR,5R,6aR)-3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-6-methoxypyridine-3-carboxamide (PubChem CID 163209131) has the molecular formula C31H33N7O4 and a molecular weight of 567.65 g/mol. Its IUPAC name is N-[(3R,3aR,5R,6aR)-3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-6-methoxypyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(3R,3aR,5R,6aR)-3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-6-methoxypyridine-3-carboxamide
• PubChem CID: 163209131
• Molecular Formula: C31H33N7O4
• Molecular Weight: 567.65 g/mol
• Exact Mass: 567.26
• IUPAC Name: N-[(3R,3aR,5R,6aR)-3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-6-methoxypyridine-3-carboxamide
• SMILES: COc1ccc(C(=O)N[C@@H]2C[C@H]3CN[C@@H](c4ccc(-c5cc(OCC(C)(C)O)cn6ncc(C#N)c56)cn4)[C@@H]3C2)cn1
• InChI: InChI=1S/C31H33N7O4/c1-31(2,40)17-42-23-10-25(29-21(11-32)15-36-38(29)16-23)18-4-6-26(33-12-18)28-24-9-22(8-20(24)14-35-28)37-30(39)19-5-7-27(41-3)34-13-19/h4-7,10,12-13,15-16,20,22,24,28,35,40H,8-9,14,17H2,1-3H3,(H,37,39)/t20-,22+,24+,28+/m0/s1
• InChIKey: MNISXXGCSBFPPF-SKVAYLQUSA-N
• XLogP: 3.29
• TPSA: 146.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.65
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(3R,3aR,5R,6aR)-3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-6-methoxypyridine-3-carboxamide?

The IUPAC name of N-[(3R,3aR,5R,6aR)-3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-6-methoxypyridine-3-carboxamide (CID 163209131) is N-[(3R,3aR,5R,6aR)-3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-6-methoxypyridine-3-carboxamide.

What is the SMILES notation for N-[(3R,3aR,5R,6aR)-3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-6-methoxypyridine-3-carboxamide?

The canonical SMILES for N-[(3R,3aR,5R,6aR)-3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-6-methoxypyridine-3-carboxamide is COc1ccc(C(=O)N[C@@H]2C[C@H]3CN[C@@H](c4ccc(-c5cc(OCC(C)(C)O)cn6ncc(C#N)c56)cn4)[C@@H]3C2)cn1.

What is the InChIKey of N-[(3R,3aR,5R,6aR)-3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-6-methoxypyridine-3-carboxamide?

The InChIKey is MNISXXGCSBFPPF-SKVAYLQUSA-N. The full InChI is InChI=1S/C31H33N7O4/c1-31(2,40)17-42-23-10-25(29-21(11-32)15-36-38(29)16-23)18-4-6-26(33-12-18)28-24-9-22(8-20(24)14-35-28)37-30(39)19-5-7-27(41-3)34-13-19/h4-7,10,12-13,15-16,20,22,24,28,35,40H,8-9,14,17H2,1-3H3,(H,37,39)/t20-,22+,24+,28+/m0/s1.

What are the key properties of N-[(3R,3aR,5R,6aR)-3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-6-methoxypyridine-3-carboxamide?

N-[(3R,3aR,5R,6aR)-3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-6-methoxypyridine-3-carboxamide has a molecular weight of 567.65 g/mol, XLogP of 3.29, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,3aR,5R,6aR)-3-[5-[3-cyano-6-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-6-methoxypyridine-3-carboxamide is sourced from PubChem (CID 163209131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).