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

C33H32BrF3N8O4 — CID 135318564

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(3,3,3-trifluoropropanoylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(CNC(=O)CC(F)(F)F)C[C@@H]23)c2c(C)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C33H32BrF3N8O4/c1-16-5-6-25(34)41-30(16)42-31(49)23-9-32(15-40-26(47)11-33(35,36)37)10-24(32)45(23)27(48)14-44-29-17(2)7-20(21-12-38-19(4)39-13-21)8-22(29)28(43-44)18(3)46/h5-8,12-13,23-24H,9-11,14-15H2,1-4H3,(H,40,47)(H,41,42,49)/t23-,24+,32-/m0/s1
InChIKeyPTDJRKQMZOBPLM-XNSHOJTPSA-N
MW741.57 g/mol
LogP4.85
Rot. Bonds9

About (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(3,3,3-trifluoropropanoylamino)methyl]-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]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(3,3,3-trifluoropropanoylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 135318564) has the molecular formula C33H32BrF3N8O4 and a molecular weight of 741.57 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(3,3,3-trifluoropropanoylamino)methyl]-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]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(3,3,3-trifluoropropanoylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID135318564
Molecular FormulaC33H32BrF3N8O4
Molecular Weight741.57 g/mol
Exact Mass740.17
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(3,3,3-trifluoropropanoylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(CNC(=O)CC(F)(F)F)C[C@@H]23)c2c(C)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C33H32BrF3N8O4/c1-16-5-6-25(34)41-30(16)42-31(49)23-9-32(15-40-26(47)11-33(35,36)37)10-24(32)45(23)27(48)14-44-29-17(2)7-20(21-12-38-19(4)39-13-21)8-22(29)28(43-44)18(3)46/h5-8,12-13,23-24H,9-11,14-15H2,1-4H3,(H,40,47)(H,41,42,49)/t23-,24+,32-/m0/s1
InChIKeyPTDJRKQMZOBPLM-XNSHOJTPSA-N
XLogP4.85
TPSA152.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500741.57
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(3,3,3-trifluoropropanoylamino)methyl]-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]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(3,3,3-trifluoropropanoylamino)methyl]-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]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(3,3,3-trifluoropropanoylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 135318564) is (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(3,3,3-trifluoropropanoylamino)methyl]-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]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(3,3,3-trifluoropropanoylamino)methyl]-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]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(3,3,3-trifluoropropanoylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(CNC(=O)CC(F)(F)F)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]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(3,3,3-trifluoropropanoylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is PTDJRKQMZOBPLM-XNSHOJTPSA-N. The full InChI is InChI=1S/C33H32BrF3N8O4/c1-16-5-6-25(34)41-30(16)42-31(49)23-9-32(15-40-26(47)11-33(35,36)37)10-24(32)45(23)27(48)14-44-29-17(2)7-20(21-12-38-19(4)39-13-21)8-22(29)28(43-44)18(3)46/h5-8,12-13,23-24H,9-11,14-15H2,1-4H3,(H,40,47)(H,41,42,49)/t23-,24+,32-/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]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(3,3,3-trifluoropropanoylamino)methyl]-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]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(3,3,3-trifluoropropanoylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 741.57 g/mol, XLogP of 4.85, 9 rotatable bonds, 2 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-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(3,3,3-trifluoropropanoylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 135318564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).