(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[2-(trifluoromethoxy)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C27H29F3N6O4 — CID 135317887

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[2-(trifluoromethoxy)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)NCCOC(F)(F)F)C[C@@]3(C)C[C@@H]23)c2c(C)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C27H29F3N6O4/c1-14-7-17(18-11-32-16(3)33-12-18)8-19-23(15(2)37)34-35(24(14)19)13-22(38)36-20(9-26(4)10-21(26)36)25(39)31-5-6-40-27(28,29)30/h7-8,11-12,20-21H,5-6,9-10,13H2,1-4H3,(H,31,39)/t20-,21+,26-/m0/s1
InChIKeyLARDVDIZCUUVDH-UZINWLIJSA-N
MW558.56 g/mol
LogP3.34
Rot. Bonds8

About (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[2-(trifluoromethoxy)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[2-(trifluoromethoxy)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 135317887) has the molecular formula C27H29F3N6O4 and a molecular weight of 558.56 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[2-(trifluoromethoxy)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[2-(trifluoromethoxy)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID135317887
Molecular FormulaC27H29F3N6O4
Molecular Weight558.56 g/mol
Exact Mass558.22
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[2-(trifluoromethoxy)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)NCCOC(F)(F)F)C[C@@]3(C)C[C@@H]23)c2c(C)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C27H29F3N6O4/c1-14-7-17(18-11-32-16(3)33-12-18)8-19-23(15(2)37)34-35(24(14)19)13-22(38)36-20(9-26(4)10-21(26)36)25(39)31-5-6-40-27(28,29)30/h7-8,11-12,20-21H,5-6,9-10,13H2,1-4H3,(H,31,39)/t20-,21+,26-/m0/s1
InChIKeyLARDVDIZCUUVDH-UZINWLIJSA-N
XLogP3.34
TPSA119.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.56
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[2-(trifluoromethoxy)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[2-(trifluoromethoxy)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 135317887) is (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[2-(trifluoromethoxy)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[2-(trifluoromethoxy)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[2-(trifluoromethoxy)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2[C@H](C(=O)NCCOC(F)(F)F)C[C@@]3(C)C[C@@H]23)c2c(C)cc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[2-(trifluoromethoxy)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is LARDVDIZCUUVDH-UZINWLIJSA-N. The full InChI is InChI=1S/C27H29F3N6O4/c1-14-7-17(18-11-32-16(3)33-12-18)8-19-23(15(2)37)34-35(24(14)19)13-22(38)36-20(9-26(4)10-21(26)36)25(39)31-5-6-40-27(28,29)30/h7-8,11-12,20-21H,5-6,9-10,13H2,1-4H3,(H,31,39)/t20-,21+,26-/m0/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[2-(trifluoromethoxy)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[2-(trifluoromethoxy)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 558.56 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[2-(trifluoromethoxy)ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 135317887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).