(3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C31H29BrN10O4 — CID 170089300

IUPAC(3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C3C[C@]3(Cc3nc(C)no3)C[C@H]2C(=O)Nc2cncc(Br)n2)c2c(C)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C31H29BrN10O4/c1-15-5-19(20-10-34-17(3)35-11-20)6-21-28(16(2)43)39-41(29(15)21)14-27(44)42-22(30(45)38-25-13-33-12-24(32)37-25)7-31(8-23(31)42)9-26-36-18(4)40-46-26/h5-6,10-13,22-23H,7-9,14H2,1-4H3,(H,37,38,45)/t22-,23?,31-/m0/s1
InChIKeyOKGIZXDZURHGIZ-QPVYAYPCSA-N
MW685.54 g/mol
LogP3.80
Rot. Bonds8

About (3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 170089300) has the molecular formula C31H29BrN10O4 and a molecular weight of 685.54 g/mol. Its IUPAC name is (3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID170089300
Molecular FormulaC31H29BrN10O4
Molecular Weight685.54 g/mol
Exact Mass684.16
IUPAC Name(3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C3C[C@]3(Cc3nc(C)no3)C[C@H]2C(=O)Nc2cncc(Br)n2)c2c(C)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C31H29BrN10O4/c1-15-5-19(20-10-34-17(3)35-11-20)6-21-28(16(2)43)39-41(29(15)21)14-27(44)42-22(30(45)38-25-13-33-12-24(32)37-25)7-31(8-23(31)42)9-26-36-18(4)40-46-26/h5-6,10-13,22-23H,7-9,14H2,1-4H3,(H,37,38,45)/t22-,23?,31-/m0/s1
InChIKeyOKGIZXDZURHGIZ-QPVYAYPCSA-N
XLogP3.80
TPSA174.78 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.54
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze (3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 170089300) is (3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2C3C[C@]3(Cc3nc(C)no3)C[C@H]2C(=O)Nc2cncc(Br)n2)c2c(C)cc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is OKGIZXDZURHGIZ-QPVYAYPCSA-N. The full InChI is InChI=1S/C31H29BrN10O4/c1-15-5-19(20-10-34-17(3)35-11-20)6-21-28(16(2)43)39-41(29(15)21)14-27(44)42-22(30(45)38-25-13-33-12-24(32)37-25)7-31(8-23(31)42)9-26-36-18(4)40-46-26/h5-6,10-13,22-23H,7-9,14H2,1-4H3,(H,37,38,45)/t22-,23?,31-/m0/s1.
What are the key properties of (3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 685.54 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 170089300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).