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

C30H28F3N7O3 — CID 135318527

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3cccc(C(F)(F)F)n3)C[C@@]3(C)C[C@@H]23)c2c(C)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C30H28F3N7O3/c1-15-8-18(19-12-34-17(3)35-13-19)9-20-26(16(2)41)38-39(27(15)20)14-25(42)40-21(10-29(4)11-23(29)40)28(43)37-24-7-5-6-22(36-24)30(31,32)33/h5-9,12-13,21,23H,10-11,14H2,1-4H3,(H,36,37,43)/t21-,23+,29-/m0/s1
InChIKeyQCJZONQCWAPIAV-IXQRDTAUSA-N
MW591.59 g/mol
LogP4.74
Rot. Bonds6

About (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[6-(trifluoromethyl)-2-pyridinyl]-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-[6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 135318527) has the molecular formula C30H28F3N7O3 and a molecular weight of 591.59 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-[6-(trifluoromethyl)-2-pyridinyl]-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-[6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID135318527
Molecular FormulaC30H28F3N7O3
Molecular Weight591.59 g/mol
Exact Mass591.22
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3cccc(C(F)(F)F)n3)C[C@@]3(C)C[C@@H]23)c2c(C)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C30H28F3N7O3/c1-15-8-18(19-12-34-17(3)35-13-19)9-20-26(16(2)41)38-39(27(15)20)14-25(42)40-21(10-29(4)11-23(29)40)28(43)37-24-7-5-6-22(36-24)30(31,32)33/h5-9,12-13,21,23H,10-11,14H2,1-4H3,(H,36,37,43)/t21-,23+,29-/m0/s1
InChIKeyQCJZONQCWAPIAV-IXQRDTAUSA-N
XLogP4.74
TPSA122.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.59
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[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-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[6-(trifluoromethyl)-2-pyridinyl]-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-[6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 135318527) is (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[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-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[6-(trifluoromethyl)-2-pyridinyl]-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-[6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3cccc(C(F)(F)F)n3)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-[6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is QCJZONQCWAPIAV-IXQRDTAUSA-N. The full InChI is InChI=1S/C30H28F3N7O3/c1-15-8-18(19-12-34-17(3)35-13-19)9-20-26(16(2)41)38-39(27(15)20)14-25(42)40-21(10-29(4)11-23(29)40)28(43)37-24-7-5-6-22(36-24)30(31,32)33/h5-9,12-13,21,23H,10-11,14H2,1-4H3,(H,36,37,43)/t21-,23+,29-/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-[6-(trifluoromethyl)-2-pyridinyl]-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-[6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 591.59 g/mol, XLogP of 4.74, 6 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-[6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 135318527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).