(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[6-(trifluoromethyl)pyrazin-2-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C28H25F3N8O3 — CID 126642807

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[6-(trifluoromethyl)pyrazin-2-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3cncc(C(F)(F)F)n3)C[C@@]3(C)C[C@@H]23)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C28H25F3N8O3/c1-14(40)25-18-6-16(17-9-33-15(2)34-10-17)4-5-19(18)38(37-25)13-24(41)39-20(7-27(3)8-22(27)39)26(42)36-23-12-32-11-21(35-23)28(29,30)31/h4-6,9-12,20,22H,7-8,13H2,1-3H3,(H,35,36,42)/t20-,22+,27-/m0/s1
InChIKeyUDQWMIGWHVVPFA-ZIHSNCGMSA-N
MW578.56 g/mol
LogP3.83
Rot. Bonds6

About (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[6-(trifluoromethyl)pyrazin-2-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[6-(trifluoromethyl)pyrazin-2-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 126642807) has the molecular formula C28H25F3N8O3 and a molecular weight of 578.56 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[6-(trifluoromethyl)pyrazin-2-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[6-(trifluoromethyl)pyrazin-2-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID126642807
Molecular FormulaC28H25F3N8O3
Molecular Weight578.56 g/mol
Exact Mass578.20
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[6-(trifluoromethyl)pyrazin-2-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3cncc(C(F)(F)F)n3)C[C@@]3(C)C[C@@H]23)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C28H25F3N8O3/c1-14(40)25-18-6-16(17-9-33-15(2)34-10-17)4-5-19(18)38(37-25)13-24(41)39-20(7-27(3)8-22(27)39)26(42)36-23-12-32-11-21(35-23)28(29,30)31/h4-6,9-12,20,22H,7-8,13H2,1-3H3,(H,35,36,42)/t20-,22+,27-/m0/s1
InChIKeyUDQWMIGWHVVPFA-ZIHSNCGMSA-N
XLogP3.83
TPSA135.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.56
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[6-(trifluoromethyl)pyrazin-2-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[6-(trifluoromethyl)pyrazin-2-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[6-(trifluoromethyl)pyrazin-2-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 126642807) is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[6-(trifluoromethyl)pyrazin-2-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[6-(trifluoromethyl)pyrazin-2-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[6-(trifluoromethyl)pyrazin-2-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3cncc(C(F)(F)F)n3)C[C@@]3(C)C[C@@H]23)c2ccc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[6-(trifluoromethyl)pyrazin-2-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is UDQWMIGWHVVPFA-ZIHSNCGMSA-N. The full InChI is InChI=1S/C28H25F3N8O3/c1-14(40)25-18-6-16(17-9-33-15(2)34-10-17)4-5-19(18)38(37-25)13-24(41)39-20(7-27(3)8-22(27)39)26(42)36-23-12-32-11-21(35-23)28(29,30)31/h4-6,9-12,20,22H,7-8,13H2,1-3H3,(H,35,36,42)/t20-,22+,27-/m0/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[6-(trifluoromethyl)pyrazin-2-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[6-(trifluoromethyl)pyrazin-2-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 578.56 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[6-(trifluoromethyl)pyrazin-2-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 126642807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).