(1R,3S,5R)-2-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[3-(dimethylamino)propyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C35H38F4N8O3 — CID 159518983

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[3-(dimethylamino)propyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(C(F)(F)F)ccc3C)C[C@@]3(CCCN(C)C)C[C@@H]23)c2c(CF)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C35H38F4N8O3/c1-19-7-8-27(35(37,38)39)42-32(19)43-33(50)26-13-34(9-6-10-45(4)5)14-28(34)47(26)29(49)18-46-31-23(15-36)11-22(24-16-40-21(3)41-17-24)12-25(31)30(44-46)20(2)48/h7-8,11-12,16-17,26,28H,6,9-10,13-15,18H2,1-5H3,(H,42,43,50)/t26-,28+,34-/m0/s1
InChIKeyMBOIIOGAAJUVMV-HOFKBBIZSA-N
MW694.73 g/mol
LogP5.54
Rot. Bonds11

About (1R,3S,5R)-2-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[3-(dimethylamino)propyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[3-(dimethylamino)propyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 159518983) has the molecular formula C35H38F4N8O3 and a molecular weight of 694.73 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[3-(dimethylamino)propyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[3-(dimethylamino)propyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID159518983
Molecular FormulaC35H38F4N8O3
Molecular Weight694.73 g/mol
Exact Mass694.30
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[3-(dimethylamino)propyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(C(F)(F)F)ccc3C)C[C@@]3(CCCN(C)C)C[C@@H]23)c2c(CF)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C35H38F4N8O3/c1-19-7-8-27(35(37,38)39)42-32(19)43-33(50)26-13-34(9-6-10-45(4)5)14-28(34)47(26)29(49)18-46-31-23(15-36)11-22(24-16-40-21(3)41-17-24)12-25(31)30(44-46)20(2)48/h7-8,11-12,16-17,26,28H,6,9-10,13-15,18H2,1-5H3,(H,42,43,50)/t26-,28+,34-/m0/s1
InChIKeyMBOIIOGAAJUVMV-HOFKBBIZSA-N
XLogP5.54
TPSA126.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.73
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (1R,3S,5R)-2-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[3-(dimethylamino)propyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-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-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[3-(dimethylamino)propyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[3-(dimethylamino)propyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 159518983) is (1R,3S,5R)-2-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[3-(dimethylamino)propyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[3-(dimethylamino)propyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[3-(dimethylamino)propyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(C(F)(F)F)ccc3C)C[C@@]3(CCCN(C)C)C[C@@H]23)c2c(CF)cc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[3-(dimethylamino)propyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is MBOIIOGAAJUVMV-HOFKBBIZSA-N. The full InChI is InChI=1S/C35H38F4N8O3/c1-19-7-8-27(35(37,38)39)42-32(19)43-33(50)26-13-34(9-6-10-45(4)5)14-28(34)47(26)29(49)18-46-31-23(15-36)11-22(24-16-40-21(3)41-17-24)12-25(31)30(44-46)20(2)48/h7-8,11-12,16-17,26,28H,6,9-10,13-15,18H2,1-5H3,(H,42,43,50)/t26-,28+,34-/m0/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[3-(dimethylamino)propyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[3-(dimethylamino)propyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 694.73 g/mol, XLogP of 5.54, 11 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-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[3-(dimethylamino)propyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 159518983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).