N-[(5-fluoro-2-hydroxyphenyl)-(4-methylphenyl)methyl]-6-(3-hydroxyprop-1-ynyl)-1-methylindazole-3-carboxamide

C26H22FN3O3 — CID 176599167

IUPACN-[(5-fluoro-2-hydroxyphenyl)-(4-methylphenyl)methyl]-6-(3-hydroxyprop-1-ynyl)-1-methylindazole-3-carboxamide
SMILESCc1ccc(C(NC(=O)c2nn(C)c3cc(C#CCO)ccc23)c2cc(F)ccc2O)cc1
InChIInChI=1S/C26H22FN3O3/c1-16-5-8-18(9-6-16)24(21-15-19(27)10-12-23(21)32)28-26(33)25-20-11-7-17(4-3-13-31)14-22(20)30(2)29-25/h5-12,14-15,24,31-32H,13H2,1-2H3,(H,28,33)
InChIKeyODRFEXAVVCRYPO-UHFFFAOYSA-N
MW443.48 g/mol
LogP3.59
Rot. Bonds4

About N-[(5-fluoro-2-hydroxyphenyl)-(4-methylphenyl)methyl]-6-(3-hydroxyprop-1-ynyl)-1-methylindazole-3-carboxamide

N-[(5-fluoro-2-hydroxyphenyl)-(4-methylphenyl)methyl]-6-(3-hydroxyprop-1-ynyl)-1-methylindazole-3-carboxamide (PubChem CID 176599167) has the molecular formula C26H22FN3O3 and a molecular weight of 443.48 g/mol. Its IUPAC name is N-[(5-fluoro-2-hydroxyphenyl)-(4-methylphenyl)methyl]-6-(3-hydroxyprop-1-ynyl)-1-methylindazole-3-carboxamide.

Molecular Properties

Compound NameN-[(5-fluoro-2-hydroxyphenyl)-(4-methylphenyl)methyl]-6-(3-hydroxyprop-1-ynyl)-1-methylindazole-3-carboxamide
PubChem CID176599167
Molecular FormulaC26H22FN3O3
Molecular Weight443.48 g/mol
Exact Mass443.16
IUPAC NameN-[(5-fluoro-2-hydroxyphenyl)-(4-methylphenyl)methyl]-6-(3-hydroxyprop-1-ynyl)-1-methylindazole-3-carboxamide
SMILESCc1ccc(C(NC(=O)c2nn(C)c3cc(C#CCO)ccc23)c2cc(F)ccc2O)cc1
InChIInChI=1S/C26H22FN3O3/c1-16-5-8-18(9-6-16)24(21-15-19(27)10-12-23(21)32)28-26(33)25-20-11-7-17(4-3-13-31)14-22(20)30(2)29-25/h5-12,14-15,24,31-32H,13H2,1-2H3,(H,28,33)
InChIKeyODRFEXAVVCRYPO-UHFFFAOYSA-N
XLogP3.59
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-(3-methoxyprop-1-ynyl)-1-methylindazole-3-carboxamide
CID 176599136
N-[(5-fluoro-2-hydroxyphenyl)-(4-methylphenyl)methyl]-5-(3-hydroxybut-1-ynyl)-1-methylpyrazole-3-carboxamide
CID 176599788
N-[(5-fluoro-2-hydroxyphenyl)-(4-fluorophenyl)methyl]-6-methyl-4-[4-[methyl-(1-methylazetidin-3-yl)amino]but-1-ynyl]pyridine-2-carboxamide
CID 176599042
N-[(5-fluoro-2-hydroxyphenyl)-(4-fluorophenyl)methyl]-6-methyl-4-[2-[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]ethynyl]pyridine-2-carboxamide
CID 176599521
N-[(S)-(5-fluoro-2-hydroxyphenyl)-(4-fluorophenyl)methyl]-6-methylpyridine-2-carboxamide
CID 176598912
N-[(5-fluoro-2-hydroxyphenyl)-(4-fluorophenyl)methyl]-4-[2-[1-(hydroxymethyl)cyclopropyl]ethynyl]-6-methylpyridine-2-carboxamide
CID 176599474
N-[(3,4-difluorophenyl)-(5-fluoro-2-hydroxyphenyl)methyl]-4-methylpyridine-2-carboxamide
CID 176599765
N-[(4-chlorophenyl)-(5-fluoro-2-hydroxyphenyl)methyl]-5-fluoro-6-methylpyridine-2-carboxamide
CID 176599294
4-[2-(1,4-dimethylpiperidin-4-yl)ethynyl]-N-[(5-fluoro-2-hydroxyphenyl)-(4-fluorophenyl)methyl]-6-methylpyridine-2-carboxamide
CID 176599728
N-[(5-fluoro-2-hydroxyphenyl)-(4-fluorophenyl)methyl]-6-methyl-4-[2-[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-1-yl]ethynyl]pyridine-2-carboxamide
CID 176599723
N-[(R)-(5-fluoro-2-hydroxyphenyl)-phenylmethyl]-6-methylpyridine-2-carboxamide
CID 176599439
N-[(S)-(5-fluoro-2-hydroxyphenyl)-phenylmethyl]-6-methylpyridine-2-carboxamide
CID 176599346

Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-2-hydroxyphenyl)-(4-methylphenyl)methyl]-6-(3-hydroxyprop-1-ynyl)-1-methylindazole-3-carboxamide?
The IUPAC name of N-[(5-fluoro-2-hydroxyphenyl)-(4-methylphenyl)methyl]-6-(3-hydroxyprop-1-ynyl)-1-methylindazole-3-carboxamide (CID 176599167) is N-[(5-fluoro-2-hydroxyphenyl)-(4-methylphenyl)methyl]-6-(3-hydroxyprop-1-ynyl)-1-methylindazole-3-carboxamide.
What is the SMILES notation for N-[(5-fluoro-2-hydroxyphenyl)-(4-methylphenyl)methyl]-6-(3-hydroxyprop-1-ynyl)-1-methylindazole-3-carboxamide?
The canonical SMILES for N-[(5-fluoro-2-hydroxyphenyl)-(4-methylphenyl)methyl]-6-(3-hydroxyprop-1-ynyl)-1-methylindazole-3-carboxamide is Cc1ccc(C(NC(=O)c2nn(C)c3cc(C#CCO)ccc23)c2cc(F)ccc2O)cc1.
What is the InChIKey of N-[(5-fluoro-2-hydroxyphenyl)-(4-methylphenyl)methyl]-6-(3-hydroxyprop-1-ynyl)-1-methylindazole-3-carboxamide?
The InChIKey is ODRFEXAVVCRYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O3/c1-16-5-8-18(9-6-16)24(21-15-19(27)10-12-23(21)32)28-26(33)25-20-11-7-17(4-3-13-31)14-22(20)30(2)29-25/h5-12,14-15,24,31-32H,13H2,1-2H3,(H,28,33).
What are the key properties of N-[(5-fluoro-2-hydroxyphenyl)-(4-methylphenyl)methyl]-6-(3-hydroxyprop-1-ynyl)-1-methylindazole-3-carboxamide?
N-[(5-fluoro-2-hydroxyphenyl)-(4-methylphenyl)methyl]-6-(3-hydroxyprop-1-ynyl)-1-methylindazole-3-carboxamide has a molecular weight of 443.48 g/mol, XLogP of 3.59, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-2-hydroxyphenyl)-(4-methylphenyl)methyl]-6-(3-hydroxyprop-1-ynyl)-1-methylindazole-3-carboxamide is sourced from PubChem (CID 176599167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).