N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-5-(1H-indazol-5-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

C24H18F6N4O4 — CID 117074249

IUPACN-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-5-(1H-indazol-5-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCC(O)c1ccc(C(F)(F)F)cc1)c1cncc(-c2ccc3[nH]ncc3c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H17F3N4O2.C2HF3O2/c23-22(24,25)18-4-1-13(2-5-18)20(30)12-27-21(31)17-8-15(9-26-10-17)14-3-6-19-16(7-14)11-28-29-19;3-2(4,5)1(6)7/h1-11,20,30H,12H2,(H,27,31)(H,28,29);(H,6,7)
InChIKeyQTOVKLVQDCRFLU-UHFFFAOYSA-N
MW540.42 g/mol
LogP4.74
Rot. Bonds5

About N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-5-(1H-indazol-5-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid

N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-5-(1H-indazol-5-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 117074249) has the molecular formula C24H18F6N4O4 and a molecular weight of 540.42 g/mol. Its IUPAC name is N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-5-(1H-indazol-5-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-5-(1H-indazol-5-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID117074249
Molecular FormulaC24H18F6N4O4
Molecular Weight540.42 g/mol
Exact Mass540.12
IUPAC NameN-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-5-(1H-indazol-5-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCC(O)c1ccc(C(F)(F)F)cc1)c1cncc(-c2ccc3[nH]ncc3c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H17F3N4O2.C2HF3O2/c23-22(24,25)18-4-1-13(2-5-18)20(30)12-27-21(31)17-8-15(9-26-10-17)14-3-6-19-16(7-14)11-28-29-19;3-2(4,5)1(6)7/h1-11,20,30H,12H2,(H,27,31)(H,28,29);(H,6,7)
InChIKeyQTOVKLVQDCRFLU-UHFFFAOYSA-N
XLogP4.74
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.42
LogP ≤ 54.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-5-(1H-indazol-5-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-5-(1H-indazol-5-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 117074249) is N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-5-(1H-indazol-5-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-5-(1H-indazol-5-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-5-(1H-indazol-5-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCC(O)c1ccc(C(F)(F)F)cc1)c1cncc(-c2ccc3[nH]ncc3c2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-5-(1H-indazol-5-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is QTOVKLVQDCRFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O2.C2HF3O2/c23-22(24,25)18-4-1-13(2-5-18)20(30)12-27-21(31)17-8-15(9-26-10-17)14-3-6-19-16(7-14)11-28-29-19;3-2(4,5)1(6)7/h1-11,20,30H,12H2,(H,27,31)(H,28,29);(H,6,7).
What are the key properties of N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-5-(1H-indazol-5-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-5-(1H-indazol-5-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 540.42 g/mol, XLogP of 4.74, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-5-(1H-indazol-5-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117074249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).