2-[5-[[3-[9-(cyclohexylmethylamino)nonyl]-5-pyridin-3-ylbenzoyl]amino]-2-oxo-1-pyridinyl]acetic acid;N-[6-(2-hydroxypropan-2-yl)-1H-indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C52H61F3N8O6 — CID 169214993

IUPAC2-[5-[[3-[9-(cyclohexylmethylamino)nonyl]-5-pyridin-3-ylbenzoyl]amino]-2-oxo-1-pyridinyl]acetic acid;N-[6-(2-hydroxypropan-2-yl)-1H-indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCC(C)(O)c1cc2[nH]ncc2cc1NC(=O)c1cccc(C(F)(F)F)n1.O=C(O)Cn1cc(NC(=O)c2cc(CCCCCCCCCNCC3CCCCC3)cc(-c3cccnc3)c2)ccc1=O
InChIInChI=1S/C35H46N4O4.C17H15F3N4O2/c40-33-17-16-32(25-39(33)26-34(41)42)38-35(43)31-21-28(20-30(22-31)29-15-11-19-37-24-29)14-7-4-2-1-3-5-10-18-36-23-27-12-8-6-9-13-27;1-16(2,26)10-7-12-9(8-21-24-12)6-13(10)23-15(25)11-4-3-5-14(22-11)17(18,19)20/h11,15-17,19-22,24-25,27,36H,1-10,12-14,18,23,26H2,(H,38,43)(H,41,42);3-8,26H,1-2H3,(H,21,24)(H,23,25)
InChIKeyIRXZNKRHDLQDJU-UHFFFAOYSA-N
MW951.10 g/mol
LogP10.15
Rot. Bonds20

About 2-[5-[[3-[9-(cyclohexylmethylamino)nonyl]-5-pyridin-3-ylbenzoyl]amino]-2-oxo-1-pyridinyl]acetic acid;N-[6-(2-hydroxypropan-2-yl)-1H-indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

2-[5-[[3-[9-(cyclohexylmethylamino)nonyl]-5-pyridin-3-ylbenzoyl]amino]-2-oxo-1-pyridinyl]acetic acid;N-[6-(2-hydroxypropan-2-yl)-1H-indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 169214993) has the molecular formula C52H61F3N8O6 and a molecular weight of 951.10 g/mol. Its IUPAC name is 2-[5-[[3-[9-(cyclohexylmethylamino)nonyl]-5-pyridin-3-ylbenzoyl]amino]-2-oxo-1-pyridinyl]acetic acid;N-[6-(2-hydroxypropan-2-yl)-1H-indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name2-[5-[[3-[9-(cyclohexylmethylamino)nonyl]-5-pyridin-3-ylbenzoyl]amino]-2-oxo-1-pyridinyl]acetic acid;N-[6-(2-hydroxypropan-2-yl)-1H-indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID169214993
Molecular FormulaC52H61F3N8O6
Molecular Weight951.10 g/mol
Exact Mass950.47
IUPAC Name2-[5-[[3-[9-(cyclohexylmethylamino)nonyl]-5-pyridin-3-ylbenzoyl]amino]-2-oxo-1-pyridinyl]acetic acid;N-[6-(2-hydroxypropan-2-yl)-1H-indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCC(C)(O)c1cc2[nH]ncc2cc1NC(=O)c1cccc(C(F)(F)F)n1.O=C(O)Cn1cc(NC(=O)c2cc(CCCCCCCCCNCC3CCCCC3)cc(-c3cccnc3)c2)ccc1=O
InChIInChI=1S/C35H46N4O4.C17H15F3N4O2/c40-33-17-16-32(25-39(33)26-34(41)42)38-35(43)31-21-28(20-30(22-31)29-15-11-19-37-24-29)14-7-4-2-1-3-5-10-18-36-23-27-12-8-6-9-13-27;1-16(2,26)10-7-12-9(8-21-24-12)6-13(10)23-15(25)11-4-3-5-14(22-11)17(18,19)20/h11,15-17,19-22,24-25,27,36H,1-10,12-14,18,23,26H2,(H,38,43)(H,41,42);3-8,26H,1-2H3,(H,21,24)(H,23,25)
InChIKeyIRXZNKRHDLQDJU-UHFFFAOYSA-N
XLogP10.15
TPSA204.22 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500951.10
LogP ≤ 510.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[5-[[3-[9-(cyclohexylmethylamino)nonyl]-5-pyridin-3-ylbenzoyl]amino]-2-oxo-1-pyridinyl]acetic acid;N-[6-(2-hydroxypropan-2-yl)-1H-indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide with MolForge

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Related Compounds

Irak4-IN-20
CID 121364971
CID 146386401
CID 146386401
US10308634, Example 3
CID 121364974
N-[6-(2-hydroxypropan-2-yl)-2-[[(2S)-5-oxopyrrolidin-2-yl]methyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 146380057
N-[2-(azetidin-3-yl)-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 146386400
N-[2-[4-[[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 164567234
N-{2-[(1r,4r)-4-(hydroxymethyl)cyclohexyl]-6-(2-hydroxypropan-2-yl)-2H-indazol-5-yl}-6-(trifluoromethyl)pyridine-2-carboxamide
CID 146598926
N-{2-[4-(hydroxymethyl)phenyl]-6-(2-hydroxypropan-2-yl)-2H-indazol-5-yl}-6-(trifluoromethyl)pyridine-2-carboxamide
CID 155437467
N-[2-[2-(diethylamino)ethyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 162664185
N-[6-(2-hydroxypropan-2-yl)-2-(1-methylazetidin-3-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 162664462
N-[6-(2-hydroxypropan-2-yl)-2-[(2-methylpyrazol-3-yl)methyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 162675892
N-[2-[1-(2-cyanoacetyl)azetidin-3-yl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 162677175

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[3-[9-(cyclohexylmethylamino)nonyl]-5-pyridin-3-ylbenzoyl]amino]-2-oxo-1-pyridinyl]acetic acid;N-[6-(2-hydroxypropan-2-yl)-1H-indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of 2-[5-[[3-[9-(cyclohexylmethylamino)nonyl]-5-pyridin-3-ylbenzoyl]amino]-2-oxo-1-pyridinyl]acetic acid;N-[6-(2-hydroxypropan-2-yl)-1H-indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 169214993) is 2-[5-[[3-[9-(cyclohexylmethylamino)nonyl]-5-pyridin-3-ylbenzoyl]amino]-2-oxo-1-pyridinyl]acetic acid;N-[6-(2-hydroxypropan-2-yl)-1H-indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for 2-[5-[[3-[9-(cyclohexylmethylamino)nonyl]-5-pyridin-3-ylbenzoyl]amino]-2-oxo-1-pyridinyl]acetic acid;N-[6-(2-hydroxypropan-2-yl)-1H-indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for 2-[5-[[3-[9-(cyclohexylmethylamino)nonyl]-5-pyridin-3-ylbenzoyl]amino]-2-oxo-1-pyridinyl]acetic acid;N-[6-(2-hydroxypropan-2-yl)-1H-indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is CC(C)(O)c1cc2[nH]ncc2cc1NC(=O)c1cccc(C(F)(F)F)n1.O=C(O)Cn1cc(NC(=O)c2cc(CCCCCCCCCNCC3CCCCC3)cc(-c3cccnc3)c2)ccc1=O.
What is the InChIKey of 2-[5-[[3-[9-(cyclohexylmethylamino)nonyl]-5-pyridin-3-ylbenzoyl]amino]-2-oxo-1-pyridinyl]acetic acid;N-[6-(2-hydroxypropan-2-yl)-1H-indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is IRXZNKRHDLQDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N4O4.C17H15F3N4O2/c40-33-17-16-32(25-39(33)26-34(41)42)38-35(43)31-21-28(20-30(22-31)29-15-11-19-37-24-29)14-7-4-2-1-3-5-10-18-36-23-27-12-8-6-9-13-27;1-16(2,26)10-7-12-9(8-21-24-12)6-13(10)23-15(25)11-4-3-5-14(22-11)17(18,19)20/h11,15-17,19-22,24-25,27,36H,1-10,12-14,18,23,26H2,(H,38,43)(H,41,42);3-8,26H,1-2H3,(H,21,24)(H,23,25).
What are the key properties of 2-[5-[[3-[9-(cyclohexylmethylamino)nonyl]-5-pyridin-3-ylbenzoyl]amino]-2-oxo-1-pyridinyl]acetic acid;N-[6-(2-hydroxypropan-2-yl)-1H-indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
2-[5-[[3-[9-(cyclohexylmethylamino)nonyl]-5-pyridin-3-ylbenzoyl]amino]-2-oxo-1-pyridinyl]acetic acid;N-[6-(2-hydroxypropan-2-yl)-1H-indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 951.10 g/mol, XLogP of 10.15, 20 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[3-[9-(cyclohexylmethylamino)nonyl]-5-pyridin-3-ylbenzoyl]amino]-2-oxo-1-pyridinyl]acetic acid;N-[6-(2-hydroxypropan-2-yl)-1H-indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 169214993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).