(3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-[6-(trifluoromethoxy)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C30H25F3N8O4 — CID 138626603

About (3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-[6-(trifluoromethoxy)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-[6-(trifluoromethoxy)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 138626603) has the molecular formula C30H25F3N8O4 and a molecular weight of 618.58 g/mol. Its IUPAC name is (3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-[6-(trifluoromethoxy)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

• Compound Name: (3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-[6-(trifluoromethoxy)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
• PubChem CID: 138626603
• Molecular Formula: C30H25F3N8O4
• Molecular Weight: 618.58 g/mol
• Exact Mass: 618.20
• IUPAC Name: (3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-[6-(trifluoromethoxy)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
• SMILES: CC(=O)c1nn(CC(=O)N2C3C[C@@H]3C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)n2)c2ccc(-c3cnc4cc(C)nn4c3)cc12
• InChI: InChI=1S/C30H25F3N8O4/c1-15-8-25-34-12-19(13-40(25)37-15)17-6-7-21-20(9-17)28(16(2)42)38-39(21)14-27(43)41-22-10-18(22)11-23(41)29(44)36-24-4-3-5-26(35-24)45-30(31,32)33/h3-9,12-13,18,22-23H,10-11,14H2,1-2H3,(H,35,36,44)/t18-,22?,23+/m1/s1
• InChIKey: QVVDUTDTHFXOQS-APBNVXTGSA-N
• XLogP: 4.18
• TPSA: 136.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.58
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-[6-(trifluoromethoxy)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The IUPAC name of (3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-[6-(trifluoromethoxy)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 138626603) is (3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-[6-(trifluoromethoxy)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

What is the SMILES notation for (3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-[6-(trifluoromethoxy)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The canonical SMILES for (3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-[6-(trifluoromethoxy)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2C3C[C@@H]3C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)n2)c2ccc(-c3cnc4cc(C)nn4c3)cc12.

What is the InChIKey of (3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-[6-(trifluoromethoxy)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The InChIKey is QVVDUTDTHFXOQS-APBNVXTGSA-N. The full InChI is InChI=1S/C30H25F3N8O4/c1-15-8-25-34-12-19(13-40(25)37-15)17-6-7-21-20(9-17)28(16(2)42)38-39(21)14-27(43)41-22-10-18(22)11-23(41)29(44)36-24-4-3-5-26(35-24)45-30(31,32)33/h3-9,12-13,18,22-23H,10-11,14H2,1-2H3,(H,35,36,44)/t18-,22?,23+/m1/s1.

What are the key properties of (3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-[6-(trifluoromethoxy)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

(3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-[6-(trifluoromethoxy)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 618.58 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-[6-(trifluoromethoxy)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 138626603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).