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

C29H23F3N8O4 — CID 139314289

IUPAC(3S,5R)-2-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-6-ylindazol-1-yl)acetyl]-N-[6-(trifluoromethoxy)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C3C[C@@H]3C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)n2)c2ccc(-c3cnc4ccnn4c3)cc12
InChIInChI=1S/C29H23F3N8O4/c1-15(41)27-19-9-16(18-12-33-24-7-8-34-39(24)13-18)5-6-20(19)38(37-27)14-26(42)40-21-10-17(21)11-22(40)28(43)36-23-3-2-4-25(35-23)44-29(30,31)32/h2-9,12-13,17,21-22H,10-11,14H2,1H3,(H,35,36,43)/t17-,21?,22+/m1/s1
InChIKeyAGDBGZMJQBSBNK-UCLFCPHBSA-N
MW604.55 g/mol
LogP3.87
Rot. Bonds7

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

(3S,5R)-2-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-6-ylindazol-1-yl)acetyl]-N-[6-(trifluoromethoxy)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 139314289) has the molecular formula C29H23F3N8O4 and a molecular weight of 604.55 g/mol. Its IUPAC name is (3S,5R)-2-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-6-ylindazol-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-pyrazolo[1,5-a]pyrimidin-6-ylindazol-1-yl)acetyl]-N-[6-(trifluoromethoxy)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID139314289
Molecular FormulaC29H23F3N8O4
Molecular Weight604.55 g/mol
Exact Mass604.18
IUPAC Name(3S,5R)-2-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-6-ylindazol-1-yl)acetyl]-N-[6-(trifluoromethoxy)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C3C[C@@H]3C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)n2)c2ccc(-c3cnc4ccnn4c3)cc12
InChIInChI=1S/C29H23F3N8O4/c1-15(41)27-19-9-16(18-12-33-24-7-8-34-39(24)13-18)5-6-20(19)38(37-27)14-26(42)40-21-10-17(21)11-22(40)28(43)36-23-3-2-4-25(35-23)44-29(30,31)32/h2-9,12-13,17,21-22H,10-11,14H2,1H3,(H,35,36,43)/t17-,21?,22+/m1/s1
InChIKeyAGDBGZMJQBSBNK-UCLFCPHBSA-N
XLogP3.87
TPSA136.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.55
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-2-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-6-ylindazol-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-pyrazolo[1,5-a]pyrimidin-6-ylindazol-1-yl)acetyl]-N-[6-(trifluoromethoxy)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 139314289) is (3S,5R)-2-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-6-ylindazol-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-pyrazolo[1,5-a]pyrimidin-6-ylindazol-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-pyrazolo[1,5-a]pyrimidin-6-ylindazol-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(-c3cnc4ccnn4c3)cc12.
What is the InChIKey of (3S,5R)-2-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-6-ylindazol-1-yl)acetyl]-N-[6-(trifluoromethoxy)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is AGDBGZMJQBSBNK-UCLFCPHBSA-N. The full InChI is InChI=1S/C29H23F3N8O4/c1-15(41)27-19-9-16(18-12-33-24-7-8-34-39(24)13-18)5-6-20(19)38(37-27)14-26(42)40-21-10-17(21)11-22(40)28(43)36-23-3-2-4-25(35-23)44-29(30,31)32/h2-9,12-13,17,21-22H,10-11,14H2,1H3,(H,35,36,43)/t17-,21?,22+/m1/s1.
What are the key properties of (3S,5R)-2-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-6-ylindazol-1-yl)acetyl]-N-[6-(trifluoromethoxy)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(3S,5R)-2-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-6-ylindazol-1-yl)acetyl]-N-[6-(trifluoromethoxy)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 604.55 g/mol, XLogP of 3.87, 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-pyrazolo[1,5-a]pyrimidin-6-ylindazol-1-yl)acetyl]-N-[6-(trifluoromethoxy)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 139314289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).