N-[(2R)-2-hydroxy-2-phenylethyl]-5-(1H-indazol-5-yl)pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

C25H20F6N4O6 — CID 117074050

IUPACN-[(2R)-2-hydroxy-2-phenylethyl]-5-(1H-indazol-5-yl)pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(NC[C@H](O)c1ccccc1)c1cncc(-c2ccc3[nH]ncc3c2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H18N4O2.2C2HF3O2/c26-20(14-4-2-1-3-5-14)13-23-21(27)18-9-16(10-22-11-18)15-6-7-19-17(8-15)12-24-25-19;2*3-2(4,5)1(6)7/h1-12,20,26H,13H2,(H,23,27)(H,24,25);2*(H,6,7)/t20-;;/m0../s1
InChIKeyMMRBAKANRWCREQ-FJSYBICCSA-N
MW586.45 g/mol
LogP4.35
Rot. Bonds5

About N-[(2R)-2-hydroxy-2-phenylethyl]-5-(1H-indazol-5-yl)pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

N-[(2R)-2-hydroxy-2-phenylethyl]-5-(1H-indazol-5-yl)pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117074050) has the molecular formula C25H20F6N4O6 and a molecular weight of 586.45 g/mol. Its IUPAC name is N-[(2R)-2-hydroxy-2-phenylethyl]-5-(1H-indazol-5-yl)pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[(2R)-2-hydroxy-2-phenylethyl]-5-(1H-indazol-5-yl)pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID117074050
Molecular FormulaC25H20F6N4O6
Molecular Weight586.45 g/mol
Exact Mass586.13
IUPAC NameN-[(2R)-2-hydroxy-2-phenylethyl]-5-(1H-indazol-5-yl)pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(NC[C@H](O)c1ccccc1)c1cncc(-c2ccc3[nH]ncc3c2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H18N4O2.2C2HF3O2/c26-20(14-4-2-1-3-5-14)13-23-21(27)18-9-16(10-22-11-18)15-6-7-19-17(8-15)12-24-25-19;2*3-2(4,5)1(6)7/h1-12,20,26H,13H2,(H,23,27)(H,24,25);2*(H,6,7)/t20-;;/m0../s1
InChIKeyMMRBAKANRWCREQ-FJSYBICCSA-N
XLogP4.35
TPSA165.50 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.45
LogP ≤ 54.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-hydroxy-2-phenylethyl]-5-(1H-indazol-5-yl)pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[(2R)-2-hydroxy-2-phenylethyl]-5-(1H-indazol-5-yl)pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 117074050) is N-[(2R)-2-hydroxy-2-phenylethyl]-5-(1H-indazol-5-yl)pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[(2R)-2-hydroxy-2-phenylethyl]-5-(1H-indazol-5-yl)pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[(2R)-2-hydroxy-2-phenylethyl]-5-(1H-indazol-5-yl)pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is O=C(NC[C@H](O)c1ccccc1)c1cncc(-c2ccc3[nH]ncc3c2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(2R)-2-hydroxy-2-phenylethyl]-5-(1H-indazol-5-yl)pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MMRBAKANRWCREQ-FJSYBICCSA-N. The full InChI is InChI=1S/C21H18N4O2.2C2HF3O2/c26-20(14-4-2-1-3-5-14)13-23-21(27)18-9-16(10-22-11-18)15-6-7-19-17(8-15)12-24-25-19;2*3-2(4,5)1(6)7/h1-12,20,26H,13H2,(H,23,27)(H,24,25);2*(H,6,7)/t20-;;/m0../s1.
What are the key properties of N-[(2R)-2-hydroxy-2-phenylethyl]-5-(1H-indazol-5-yl)pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
N-[(2R)-2-hydroxy-2-phenylethyl]-5-(1H-indazol-5-yl)pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 586.45 g/mol, XLogP of 4.35, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-hydroxy-2-phenylethyl]-5-(1H-indazol-5-yl)pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117074050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).