5-[2-(3-chloro-4-fluoroanilino)-4-pyrrol-1-ylpyrimidin-5-yl]-N-methoxypyridine-3-carboxamide

C21H16ClFN6O2 — CID 87528910

IUPAC5-[2-(3-chloro-4-fluoroanilino)-4-pyrrol-1-ylpyrimidin-5-yl]-N-methoxypyridine-3-carboxamide
SMILESCONC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2cccc2)c1
InChIInChI=1S/C21H16ClFN6O2/c1-31-28-20(30)14-8-13(10-24-11-14)16-12-25-21(27-19(16)29-6-2-3-7-29)26-15-4-5-18(23)17(22)9-15/h2-12H,1H3,(H,28,30)(H,25,26,27)
InChIKeyXTZQOOAZPBQOKO-UHFFFAOYSA-N
MW438.85 g/mol
LogP4.16
Rot. Bonds6

About 5-[2-(3-chloro-4-fluoroanilino)-4-pyrrol-1-ylpyrimidin-5-yl]-N-methoxypyridine-3-carboxamide

5-[2-(3-chloro-4-fluoroanilino)-4-pyrrol-1-ylpyrimidin-5-yl]-N-methoxypyridine-3-carboxamide (PubChem CID 87528910) has the molecular formula C21H16ClFN6O2 and a molecular weight of 438.85 g/mol. Its IUPAC name is 5-[2-(3-chloro-4-fluoroanilino)-4-pyrrol-1-ylpyrimidin-5-yl]-N-methoxypyridine-3-carboxamide.

Molecular Properties

Compound Name5-[2-(3-chloro-4-fluoroanilino)-4-pyrrol-1-ylpyrimidin-5-yl]-N-methoxypyridine-3-carboxamide
PubChem CID87528910
Molecular FormulaC21H16ClFN6O2
Molecular Weight438.85 g/mol
Exact Mass438.10
IUPAC Name5-[2-(3-chloro-4-fluoroanilino)-4-pyrrol-1-ylpyrimidin-5-yl]-N-methoxypyridine-3-carboxamide
SMILESCONC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2cccc2)c1
InChIInChI=1S/C21H16ClFN6O2/c1-31-28-20(30)14-8-13(10-24-11-14)16-12-25-21(27-19(16)29-6-2-3-7-29)26-15-4-5-18(23)17(22)9-15/h2-12H,1H3,(H,28,30)(H,25,26,27)
InChIKeyXTZQOOAZPBQOKO-UHFFFAOYSA-N
XLogP4.16
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.85
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[2-(3-chloro-4-fluoroanilino)-4-methylpyrimidin-5-yl]-N-methoxypyridine-3-carboxamide
CID 59353417
5-[4-[(4-amino-1,1,5,5-tetrafluoropent-3-en-2-ylidene)amino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-N-methoxypyridine-3-carboxamide
CID 162601543
5-[2-(3-chloro-4-fluoroanilino)-4-(4-chloropyrazol-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid
CID 59353282
5-[4-[[(Z)-3-acetylimino-3-aminoprop-1-enyl]amino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-N-methoxypyridine-3-carboxamide
CID 143967320
5-[4-(3-acetamidopyrazol-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxamide
CID 59354025
5-[2-(3-chloro-4-fluoroanilino)-4-(2,5-dimethylpyrrolidin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid
CID 59354582
ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-3-carboxylate
CID 59353235
ethyl 5-[4-(benzotriazol-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate
CID 59354687
ethyl 5-[4-(4-acetamidopiperidin-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate
CID 59354205
5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-(2-hydroxyethyl)pyridine-3-carboxamide
CID 59354305
ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylate
CID 45274098
ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(1H-pyrrol-2-yl)pyrimidin-5-yl]pyridine-3-carboxylate
CID 68607454

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-chloro-4-fluoroanilino)-4-pyrrol-1-ylpyrimidin-5-yl]-N-methoxypyridine-3-carboxamide?
The IUPAC name of 5-[2-(3-chloro-4-fluoroanilino)-4-pyrrol-1-ylpyrimidin-5-yl]-N-methoxypyridine-3-carboxamide (CID 87528910) is 5-[2-(3-chloro-4-fluoroanilino)-4-pyrrol-1-ylpyrimidin-5-yl]-N-methoxypyridine-3-carboxamide.
What is the SMILES notation for 5-[2-(3-chloro-4-fluoroanilino)-4-pyrrol-1-ylpyrimidin-5-yl]-N-methoxypyridine-3-carboxamide?
The canonical SMILES for 5-[2-(3-chloro-4-fluoroanilino)-4-pyrrol-1-ylpyrimidin-5-yl]-N-methoxypyridine-3-carboxamide is CONC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2cccc2)c1.
What is the InChIKey of 5-[2-(3-chloro-4-fluoroanilino)-4-pyrrol-1-ylpyrimidin-5-yl]-N-methoxypyridine-3-carboxamide?
The InChIKey is XTZQOOAZPBQOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN6O2/c1-31-28-20(30)14-8-13(10-24-11-14)16-12-25-21(27-19(16)29-6-2-3-7-29)26-15-4-5-18(23)17(22)9-15/h2-12H,1H3,(H,28,30)(H,25,26,27).
What are the key properties of 5-[2-(3-chloro-4-fluoroanilino)-4-pyrrol-1-ylpyrimidin-5-yl]-N-methoxypyridine-3-carboxamide?
5-[2-(3-chloro-4-fluoroanilino)-4-pyrrol-1-ylpyrimidin-5-yl]-N-methoxypyridine-3-carboxamide has a molecular weight of 438.85 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-chloro-4-fluoroanilino)-4-pyrrol-1-ylpyrimidin-5-yl]-N-methoxypyridine-3-carboxamide is sourced from PubChem (CID 87528910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).