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

C34H32N8O4 — CID 135317872

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-(6-pyridin-2-yloxy-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3cccc(Oc4ccccn4)n3)C[C@@]3(C)C[C@@H]23)c2c(C)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C34H32N8O4/c1-19-12-22(23-16-36-21(3)37-17-23)13-24-31(20(2)43)40-41(32(19)24)18-30(44)42-25(14-34(4)15-26(34)42)33(45)39-27-8-7-10-29(38-27)46-28-9-5-6-11-35-28/h5-13,16-17,25-26H,14-15,18H2,1-4H3,(H,38,39,45)/t25-,26+,34-/m0/s1
InChIKeyRXTCPWYICDTSQQ-SCZOVYFASA-N
MW616.68 g/mol
LogP4.91
Rot. Bonds8

About (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-(6-pyridin-2-yloxy-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-pyridin-2-yloxy-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 135317872) has the molecular formula C34H32N8O4 and a molecular weight of 616.68 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-methyl-N-(6-pyridin-2-yloxy-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-pyridin-2-yloxy-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID135317872
Molecular FormulaC34H32N8O4
Molecular Weight616.68 g/mol
Exact Mass616.25
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-(6-pyridin-2-yloxy-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3cccc(Oc4ccccn4)n3)C[C@@]3(C)C[C@@H]23)c2c(C)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C34H32N8O4/c1-19-12-22(23-16-36-21(3)37-17-23)13-24-31(20(2)43)40-41(32(19)24)18-30(44)42-25(14-34(4)15-26(34)42)33(45)39-27-8-7-10-29(38-27)46-28-9-5-6-11-35-28/h5-13,16-17,25-26H,14-15,18H2,1-4H3,(H,38,39,45)/t25-,26+,34-/m0/s1
InChIKeyRXTCPWYICDTSQQ-SCZOVYFASA-N
XLogP4.91
TPSA145.09 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.68
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-(6-pyridin-2-yloxy-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-pyridin-2-yloxy-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-pyridin-2-yloxy-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 135317872) is (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-(6-pyridin-2-yloxy-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-pyridin-2-yloxy-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-pyridin-2-yloxy-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3cccc(Oc4ccccn4)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-pyridin-2-yloxy-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is RXTCPWYICDTSQQ-SCZOVYFASA-N. The full InChI is InChI=1S/C34H32N8O4/c1-19-12-22(23-16-36-21(3)37-17-23)13-24-31(20(2)43)40-41(32(19)24)18-30(44)42-25(14-34(4)15-26(34)42)33(45)39-27-8-7-10-29(38-27)46-28-9-5-6-11-35-28/h5-13,16-17,25-26H,14-15,18H2,1-4H3,(H,38,39,45)/t25-,26+,34-/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-pyridin-2-yloxy-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-pyridin-2-yloxy-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 616.68 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 10 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-pyridin-2-yloxy-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 135317872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).