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

C34H32F3N9O4 — CID 135318896

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-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(Cc4nc(C)no4)C[C@@H]23)c2c(C)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C34H32F3N9O4/c1-16-6-7-25(34(35,36)37)41-31(16)42-32(49)24-10-33(12-27-40-20(5)44-50-27)11-26(33)46(24)28(48)15-45-30-17(2)8-21(22-13-38-19(4)39-14-22)9-23(30)29(43-45)18(3)47/h6-9,13-14,24,26H,10-12,15H2,1-5H3,(H,41,42,49)/t24-,26+,33-/m0/s1
InChIKeyUNAUPFQAZABPBH-SVGJTRDOSA-N
MW687.68 g/mol
LogP4.97
Rot. Bonds8

About (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-N-[3-methyl-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-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 135318896) has the molecular formula C34H32F3N9O4 and a molecular weight of 687.68 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-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-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-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID135318896
Molecular FormulaC34H32F3N9O4
Molecular Weight687.68 g/mol
Exact Mass687.25
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-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(Cc4nc(C)no4)C[C@@H]23)c2c(C)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C34H32F3N9O4/c1-16-6-7-25(34(35,36)37)41-31(16)42-32(49)24-10-33(12-27-40-20(5)44-50-27)11-26(33)46(24)28(48)15-45-30-17(2)8-21(22-13-38-19(4)39-14-22)9-23(30)29(43-45)18(3)47/h6-9,13-14,24,26H,10-12,15H2,1-5H3,(H,41,42,49)/t24-,26+,33-/m0/s1
InChIKeyUNAUPFQAZABPBH-SVGJTRDOSA-N
XLogP4.97
TPSA161.89 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.68
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-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-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-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-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 135318896) is (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-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-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-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-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-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(Cc4nc(C)no4)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-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is UNAUPFQAZABPBH-SVGJTRDOSA-N. The full InChI is InChI=1S/C34H32F3N9O4/c1-16-6-7-25(34(35,36)37)41-31(16)42-32(49)24-10-33(12-27-40-20(5)44-50-27)11-26(33)46(24)28(48)15-45-30-17(2)8-21(22-13-38-19(4)39-14-22)9-23(30)29(43-45)18(3)47/h6-9,13-14,24,26H,10-12,15H2,1-5H3,(H,41,42,49)/t24-,26+,33-/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-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-N-[3-methyl-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-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 687.68 g/mol, XLogP of 4.97, 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]-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 135318896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).