(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-(1,3,4-oxadiazol-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

C32H30BrN9O4 — CID 135318030

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-(1,3,4-oxadiazol-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(Cc4nnco4)C[C@@H]23)c2c(C)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C32H30BrN9O4/c1-16-5-6-25(33)37-30(16)38-31(45)23-9-32(11-26-39-36-15-46-26)10-24(32)42(23)27(44)14-41-29-17(2)7-20(21-12-34-19(4)35-13-21)8-22(29)28(40-41)18(3)43/h5-8,12-13,15,23-24H,9-11,14H2,1-4H3,(H,37,38,45)/t23-,24+,32-/m0/s1
InChIKeyWHVJGQGCOQUZRO-XNSHOJTPSA-N
MW684.56 g/mol
LogP4.40
Rot. Bonds8

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-(1,3,4-oxadiazol-2-ylmethyl)-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-(1,3,4-oxadiazol-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 135318030) has the molecular formula C32H30BrN9O4 and a molecular weight of 684.56 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(1,3,4-oxadiazol-2-ylmethyl)-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-(1,3,4-oxadiazol-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID135318030
Molecular FormulaC32H30BrN9O4
Molecular Weight684.56 g/mol
Exact Mass683.16
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-(1,3,4-oxadiazol-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(Cc4nnco4)C[C@@H]23)c2c(C)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C32H30BrN9O4/c1-16-5-6-25(33)37-30(16)38-31(45)23-9-32(11-26-39-36-15-46-26)10-24(32)42(23)27(44)14-41-29-17(2)7-20(21-12-34-19(4)35-13-21)8-22(29)28(40-41)18(3)43/h5-8,12-13,15,23-24H,9-11,14H2,1-4H3,(H,37,38,45)/t23-,24+,32-/m0/s1
InChIKeyWHVJGQGCOQUZRO-XNSHOJTPSA-N
XLogP4.40
TPSA161.89 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.56
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(1,3,4-oxadiazol-2-ylmethyl)-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-(1,3,4-oxadiazol-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 135318030) 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-(1,3,4-oxadiazol-2-ylmethyl)-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-(1,3,4-oxadiazol-2-ylmethyl)-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-(1,3,4-oxadiazol-2-ylmethyl)-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(Cc4nnco4)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-(1,3,4-oxadiazol-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is WHVJGQGCOQUZRO-XNSHOJTPSA-N. The full InChI is InChI=1S/C32H30BrN9O4/c1-16-5-6-25(33)37-30(16)38-31(45)23-9-32(11-26-39-36-15-46-26)10-24(32)42(23)27(44)14-41-29-17(2)7-20(21-12-34-19(4)35-13-21)8-22(29)28(40-41)18(3)43/h5-8,12-13,15,23-24H,9-11,14H2,1-4H3,(H,37,38,45)/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-(1,3,4-oxadiazol-2-ylmethyl)-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-(1,3,4-oxadiazol-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 684.56 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 11 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-(1,3,4-oxadiazol-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 135318030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).