2-[5-[[3-[3-(cyclohexylmethylamino)propyl]-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

C46H49F3N8O6 — CID 169214598

About 2-[5-[[3-[3-(cyclohexylmethylamino)propyl]-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-[3-(cyclohexylmethylamino)propyl]-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 169214598) has the molecular formula C46H49F3N8O6 and a molecular weight of 866.94 g/mol. Its IUPAC name is 2-[5-[[3-[3-(cyclohexylmethylamino)propyl]-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 Name: 2-[5-[[3-[3-(cyclohexylmethylamino)propyl]-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: 169214598
• Molecular Formula: C46H49F3N8O6
• Molecular Weight: 866.94 g/mol
• Exact Mass: 866.37
• IUPAC Name: 2-[5-[[3-[3-(cyclohexylmethylamino)propyl]-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
• SMILES: CC(C)(O)c1cc2[nH]ncc2cc1NC(=O)c1cccc(C(F)(F)F)n1.O=C(O)Cn1cc(NC(=O)c2cc(CCCNCC3CCCCC3)cc(-c3cccnc3)c2)ccc1=O
• InChI: InChI=1S/C29H34N4O4.C17H15F3N4O2/c34-27-11-10-26(19-33(27)20-28(35)36)32-29(37)25-15-22(14-24(16-25)23-9-5-13-31-18-23)8-4-12-30-17-21-6-2-1-3-7-21;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/h5,9-11,13-16,18-19,21,30H,1-4,6-8,12,17,20H2,(H,32,37)(H,35,36);3-8,26H,1-2H3,(H,21,24)(H,23,25)
• InChIKey: SCPRFVOMBJVFKG-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 204.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	866.94
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[3-[3-(cyclohexylmethylamino)propyl]-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-[3-(cyclohexylmethylamino)propyl]-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 169214598) is 2-[5-[[3-[3-(cyclohexylmethylamino)propyl]-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-[3-(cyclohexylmethylamino)propyl]-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-[3-(cyclohexylmethylamino)propyl]-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(CCCNCC3CCCCC3)cc(-c3cccnc3)c2)ccc1=O.

What is the InChIKey of 2-[5-[[3-[3-(cyclohexylmethylamino)propyl]-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 SCPRFVOMBJVFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O4.C17H15F3N4O2/c34-27-11-10-26(19-33(27)20-28(35)36)32-29(37)25-15-22(14-24(16-25)23-9-5-13-31-18-23)8-4-12-30-17-21-6-2-1-3-7-21;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/h5,9-11,13-16,18-19,21,30H,1-4,6-8,12,17,20H2,(H,32,37)(H,35,36);3-8,26H,1-2H3,(H,21,24)(H,23,25).

What are the key properties of 2-[5-[[3-[3-(cyclohexylmethylamino)propyl]-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-[3-(cyclohexylmethylamino)propyl]-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 866.94 g/mol, XLogP of 7.81, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[3-[3-(cyclohexylmethylamino)propyl]-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 169214598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).