4-[4-(1,3-dimethylindazol-6-yl)oxy-2-pyridinyl]-2-methyl-N-[(1S,5S)-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]benzamide;ethane;molecular hydrogen

C31H39N5O2 — CID 171537751

IUPAC4-[4-(1,3-dimethylindazol-6-yl)oxy-2-pyridinyl]-2-methyl-N-[(1S,5S)-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]benzamide;ethane;molecular hydrogen
SMILESCC.Cc1cc(-c2cc(Oc3ccc4c(C)nn(C)c4c3)ccn2)ccc1C(=O)N[C@H]1C[C@@H]2CC1CN2C.[H][H]
InChIInChI=1S/C29H31N5O2.C2H6.H2/c1-17-11-19(5-7-24(17)29(35)31-27-13-21-12-20(27)16-33(21)3)26-14-23(9-10-30-26)36-22-6-8-25-18(2)32-34(4)28(25)15-22;1-2;/h5-11,14-15,20-21,27H,12-13,16H2,1-4H3,(H,31,35);1-2H3;1H/t20?,21-,27-;;/m0../s1
InChIKeyIFZCUVKZFCZJNR-IFZXTSLZSA-N
MW513.69 g/mol
LogP6.14
Rot. Bonds5

About 4-[4-(1,3-dimethylindazol-6-yl)oxy-2-pyridinyl]-2-methyl-N-[(1S,5S)-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]benzamide;ethane;molecular hydrogen

4-[4-(1,3-dimethylindazol-6-yl)oxy-2-pyridinyl]-2-methyl-N-[(1S,5S)-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]benzamide;ethane;molecular hydrogen (PubChem CID 171537751) has the molecular formula C31H39N5O2 and a molecular weight of 513.69 g/mol. Its IUPAC name is 4-[4-(1,3-dimethylindazol-6-yl)oxy-2-pyridinyl]-2-methyl-N-[(1S,5S)-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]benzamide;ethane;molecular hydrogen.

Molecular Properties

Compound Name4-[4-(1,3-dimethylindazol-6-yl)oxy-2-pyridinyl]-2-methyl-N-[(1S,5S)-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]benzamide;ethane;molecular hydrogen
PubChem CID171537751
Molecular FormulaC31H39N5O2
Molecular Weight513.69 g/mol
Exact Mass513.31
IUPAC Name4-[4-(1,3-dimethylindazol-6-yl)oxy-2-pyridinyl]-2-methyl-N-[(1S,5S)-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]benzamide;ethane;molecular hydrogen
SMILESCC.Cc1cc(-c2cc(Oc3ccc4c(C)nn(C)c4c3)ccn2)ccc1C(=O)N[C@H]1C[C@@H]2CC1CN2C.[H][H]
InChIInChI=1S/C29H31N5O2.C2H6.H2/c1-17-11-19(5-7-24(17)29(35)31-27-13-21-12-20(27)16-33(21)3)26-14-23(9-10-30-26)36-22-6-8-25-18(2)32-34(4)28(25)15-22;1-2;/h5-11,14-15,20-21,27H,12-13,16H2,1-4H3,(H,31,35);1-2H3;1H/t20?,21-,27-;;/m0../s1
InChIKeyIFZCUVKZFCZJNR-IFZXTSLZSA-N
XLogP6.14
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.69
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[4-(1,3-dimethylindazol-6-yl)oxy-2-pyridinyl]-2-methyl-N-[(1S,5S)-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]benzamide;ethane;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-dimethylindazol-6-yl)oxy-2-pyridinyl]-2-methyl-N-[(1S,5S)-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]benzamide;ethane;molecular hydrogen?
The IUPAC name of 4-[4-(1,3-dimethylindazol-6-yl)oxy-2-pyridinyl]-2-methyl-N-[(1S,5S)-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]benzamide;ethane;molecular hydrogen (CID 171537751) is 4-[4-(1,3-dimethylindazol-6-yl)oxy-2-pyridinyl]-2-methyl-N-[(1S,5S)-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]benzamide;ethane;molecular hydrogen.
What is the SMILES notation for 4-[4-(1,3-dimethylindazol-6-yl)oxy-2-pyridinyl]-2-methyl-N-[(1S,5S)-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]benzamide;ethane;molecular hydrogen?
The canonical SMILES for 4-[4-(1,3-dimethylindazol-6-yl)oxy-2-pyridinyl]-2-methyl-N-[(1S,5S)-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]benzamide;ethane;molecular hydrogen is CC.Cc1cc(-c2cc(Oc3ccc4c(C)nn(C)c4c3)ccn2)ccc1C(=O)N[C@H]1C[C@@H]2CC1CN2C.[H][H].
What is the InChIKey of 4-[4-(1,3-dimethylindazol-6-yl)oxy-2-pyridinyl]-2-methyl-N-[(1S,5S)-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]benzamide;ethane;molecular hydrogen?
The InChIKey is IFZCUVKZFCZJNR-IFZXTSLZSA-N. The full InChI is InChI=1S/C29H31N5O2.C2H6.H2/c1-17-11-19(5-7-24(17)29(35)31-27-13-21-12-20(27)16-33(21)3)26-14-23(9-10-30-26)36-22-6-8-25-18(2)32-34(4)28(25)15-22;1-2;/h5-11,14-15,20-21,27H,12-13,16H2,1-4H3,(H,31,35);1-2H3;1H/t20?,21-,27-;;/m0../s1.
What are the key properties of 4-[4-(1,3-dimethylindazol-6-yl)oxy-2-pyridinyl]-2-methyl-N-[(1S,5S)-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]benzamide;ethane;molecular hydrogen?
4-[4-(1,3-dimethylindazol-6-yl)oxy-2-pyridinyl]-2-methyl-N-[(1S,5S)-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]benzamide;ethane;molecular hydrogen has a molecular weight of 513.69 g/mol, XLogP of 6.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-dimethylindazol-6-yl)oxy-2-pyridinyl]-2-methyl-N-[(1S,5S)-2-methyl-2-azabicyclo[2.2.1]heptan-5-yl]benzamide;ethane;molecular hydrogen is sourced from PubChem (CID 171537751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).