N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-methyl-4-[2-(oxolan-2-yl)ethynyl]pyridine-2-carboxamide

C28H24FN3O3 — CID 176599694

IUPACN-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-methyl-4-[2-(oxolan-2-yl)ethynyl]pyridine-2-carboxamide
SMILESCc1cc(C#CC2CCCO2)cc(C(=O)NC(c2cc3ccccc3[nH]2)c2cc(F)ccc2O)n1
InChIInChI=1S/C28H24FN3O3/c1-17-13-18(8-10-21-6-4-12-35-21)14-25(30-17)28(34)32-27(22-16-20(29)9-11-26(22)33)24-15-19-5-2-3-7-23(19)31-24/h2-3,5,7,9,11,13-16,21,27,31,33H,4,6,12H2,1H3,(H,32,34)
InChIKeyVUUFDGLSNABHNJ-UHFFFAOYSA-N
MW469.52 g/mol
LogP4.77
Rot. Bonds4

About N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-methyl-4-[2-(oxolan-2-yl)ethynyl]pyridine-2-carboxamide

N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-methyl-4-[2-(oxolan-2-yl)ethynyl]pyridine-2-carboxamide (PubChem CID 176599694) has the molecular formula C28H24FN3O3 and a molecular weight of 469.52 g/mol. Its IUPAC name is N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-methyl-4-[2-(oxolan-2-yl)ethynyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-methyl-4-[2-(oxolan-2-yl)ethynyl]pyridine-2-carboxamide
PubChem CID176599694
Molecular FormulaC28H24FN3O3
Molecular Weight469.52 g/mol
Exact Mass469.18
IUPAC NameN-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-methyl-4-[2-(oxolan-2-yl)ethynyl]pyridine-2-carboxamide
SMILESCc1cc(C#CC2CCCO2)cc(C(=O)NC(c2cc3ccccc3[nH]2)c2cc(F)ccc2O)n1
InChIInChI=1S/C28H24FN3O3/c1-17-13-18(8-10-21-6-4-12-35-21)14-25(30-17)28(34)32-27(22-16-20(29)9-11-26(22)33)24-15-19-5-2-3-7-23(19)31-24/h2-3,5,7,9,11,13-16,21,27,31,33H,4,6,12H2,1H3,(H,32,34)
InChIKeyVUUFDGLSNABHNJ-UHFFFAOYSA-N
XLogP4.77
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-methyl-4-[2-(1-methylpiperidin-4-yl)ethynyl]pyridine-2-carboxamide
CID 176598919
N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-methyl-4-(2-pyridin-4-ylethynyl)pyridine-2-carboxamide
CID 176599378
4-(3-cyclopropyloxyprop-1-ynyl)-N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-methylpyridine-2-carboxamide
CID 176599507
N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-4-(3-fluoro-3-methylbut-1-ynyl)-6-methylpyridine-2-carboxamide
CID 176599343
N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-methyl-4-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine-2-carboxamide
CID 176599276
4-[3-(3,3-difluoroazetidin-1-yl)prop-1-ynyl]-N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-methylpyridine-2-carboxamide
CID 176599242
N-[(5-fluoro-2-hydroxyphenyl)-(4-fluorophenyl)methyl]-6-methyl-4-[2-(oxan-4-yl)ethynyl]pyridine-2-carboxamide
CID 176598930
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-[(5-fluoro-2-hydroxyphenyl)-(4-methylphenyl)methyl]-6-methyl-4-[2-[(3S)-oxolan-3-yl]ethynyl]pyridine-2-carboxamide
CID 176599410
N-[(4-chlorophenyl)-(5-fluoro-2-hydroxyphenyl)methyl]-6-methyl-4-[2-(2-methyl-2-azaspiro[3.3]heptan-6-yl)ethynyl]pyridine-2-carboxamide
CID 176598954
N-[(5-fluoro-2-hydroxyphenyl)-(3-fluoro-1H-indol-2-yl)methyl]-4-[2-[1-(isocyanomethyl)cyclopropyl]ethynyl]-6-methylpyridine-2-carboxamide
CID 176598891
3-[4-(4-aminopiperidin-1-yl)phenyl]-N-[(S)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-methylbenzamide
CID 166135137

Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-methyl-4-[2-(oxolan-2-yl)ethynyl]pyridine-2-carboxamide?
The IUPAC name of N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-methyl-4-[2-(oxolan-2-yl)ethynyl]pyridine-2-carboxamide (CID 176599694) is N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-methyl-4-[2-(oxolan-2-yl)ethynyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-methyl-4-[2-(oxolan-2-yl)ethynyl]pyridine-2-carboxamide?
The canonical SMILES for N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-methyl-4-[2-(oxolan-2-yl)ethynyl]pyridine-2-carboxamide is Cc1cc(C#CC2CCCO2)cc(C(=O)NC(c2cc3ccccc3[nH]2)c2cc(F)ccc2O)n1.
What is the InChIKey of N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-methyl-4-[2-(oxolan-2-yl)ethynyl]pyridine-2-carboxamide?
The InChIKey is VUUFDGLSNABHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN3O3/c1-17-13-18(8-10-21-6-4-12-35-21)14-25(30-17)28(34)32-27(22-16-20(29)9-11-26(22)33)24-15-19-5-2-3-7-23(19)31-24/h2-3,5,7,9,11,13-16,21,27,31,33H,4,6,12H2,1H3,(H,32,34).
What are the key properties of N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-methyl-4-[2-(oxolan-2-yl)ethynyl]pyridine-2-carboxamide?
N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-methyl-4-[2-(oxolan-2-yl)ethynyl]pyridine-2-carboxamide has a molecular weight of 469.52 g/mol, XLogP of 4.77, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-methyl-4-[2-(oxolan-2-yl)ethynyl]pyridine-2-carboxamide is sourced from PubChem (CID 176599694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).