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

C28H22FN5O2 — CID 176599276

IUPACN-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-methyl-4-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine-2-carboxamide
SMILESCc1cc(C#Cc2cnn(C)c2)cc(C(=O)NC(c2cc3ccccc3[nH]2)c2cc(F)ccc2O)n1
InChIInChI=1S/C28H22FN5O2/c1-17-11-18(7-8-19-15-30-34(2)16-19)12-25(31-17)28(36)33-27(22-14-21(29)9-10-26(22)35)24-13-20-5-3-4-6-23(20)32-24/h3-6,9-16,27,32,35H,1-2H3,(H,33,36)
InChIKeyXWQLSMYIDLEADG-UHFFFAOYSA-N
MW479.52 g/mol
LogP4.37
Rot. Bonds4

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

N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-methyl-4-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine-2-carboxamide (PubChem CID 176599276) has the molecular formula C28H22FN5O2 and a molecular weight of 479.52 g/mol. Its IUPAC name is N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-methyl-4-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-methyl-4-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine-2-carboxamide
PubChem CID176599276
Molecular FormulaC28H22FN5O2
Molecular Weight479.52 g/mol
Exact Mass479.18
IUPAC NameN-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-methyl-4-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine-2-carboxamide
SMILESCc1cc(C#Cc2cnn(C)c2)cc(C(=O)NC(c2cc3ccccc3[nH]2)c2cc(F)ccc2O)n1
InChIInChI=1S/C28H22FN5O2/c1-17-11-18(7-8-19-15-30-34(2)16-19)12-25(31-17)28(36)33-27(22-14-21(29)9-10-26(22)35)24-13-20-5-3-4-6-23(20)32-24/h3-6,9-16,27,32,35H,1-2H3,(H,33,36)
InChIKeyXWQLSMYIDLEADG-UHFFFAOYSA-N
XLogP4.37
TPSA95.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.52
LogP ≤ 54.37
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-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-methyl-4-(2-pyridin-4-ylethynyl)pyridine-2-carboxamide
CID 176599378
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-methylpiperidin-4-yl)ethynyl]pyridine-2-carboxamide
CID 176598919
4-(3-cyclopropyloxyprop-1-ynyl)-N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-methylpyridine-2-carboxamide
CID 176599507
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)-(1H-indol-2-yl)methyl]-6-methyl-4-[2-(oxolan-2-yl)ethynyl]pyridine-2-carboxamide
CID 176599694
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
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-[4-[methyl-(1-methylazetidin-3-yl)amino]but-1-ynyl]pyridine-2-carboxamide
CID 176599042
N-[(5-fluoro-2-hydroxyphenyl)-(3-fluoro-1H-indol-2-yl)methyl]-4-[2-[1-(isocyanomethyl)cyclopropyl]ethynyl]-6-methylpyridine-2-carboxamide
CID 176598891
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]-4-[2-[1-(hydroxymethyl)cyclopropyl]ethynyl]-6-methylpyridine-2-carboxamide
CID 176599474

Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-methyl-4-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine-2-carboxamide?
The IUPAC name of N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-methyl-4-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine-2-carboxamide (CID 176599276) is N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-methyl-4-[2-(1-methylpyrazol-4-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-(1-methylpyrazol-4-yl)ethynyl]pyridine-2-carboxamide?
The canonical SMILES for N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-methyl-4-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine-2-carboxamide is Cc1cc(C#Cc2cnn(C)c2)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-(1-methylpyrazol-4-yl)ethynyl]pyridine-2-carboxamide?
The InChIKey is XWQLSMYIDLEADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN5O2/c1-17-11-18(7-8-19-15-30-34(2)16-19)12-25(31-17)28(36)33-27(22-14-21(29)9-10-26(22)35)24-13-20-5-3-4-6-23(20)32-24/h3-6,9-16,27,32,35H,1-2H3,(H,33,36).
What are the key properties of N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-methyl-4-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine-2-carboxamide?
N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-methyl-4-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine-2-carboxamide has a molecular weight of 479.52 g/mol, XLogP of 4.37, 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)-(1H-indol-2-yl)methyl]-6-methyl-4-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine-2-carboxamide is sourced from PubChem (CID 176599276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).