ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(4-pyridin-2-ylpyrazol-1-yl)pyrimidin-5-yl]pyridine-3-carboxylate

C26H19ClFN7O2 — CID 59354059

IUPACethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(4-pyridin-2-ylpyrazol-1-yl)pyrimidin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2cc(-c3ccccn3)cn2)c1
InChIInChI=1S/C26H19ClFN7O2/c1-2-37-25(36)17-9-16(11-29-12-17)20-14-31-26(33-19-6-7-22(28)21(27)10-19)34-24(20)35-15-18(13-32-35)23-5-3-4-8-30-23/h3-15H,2H2,1H3,(H,31,33,34)
InChIKeyLLEHUJBRCTVCBJ-UHFFFAOYSA-N
MW515.94 g/mol
LogP5.50
Rot. Bonds7

About ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(4-pyridin-2-ylpyrazol-1-yl)pyrimidin-5-yl]pyridine-3-carboxylate

ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(4-pyridin-2-ylpyrazol-1-yl)pyrimidin-5-yl]pyridine-3-carboxylate (PubChem CID 59354059) has the molecular formula C26H19ClFN7O2 and a molecular weight of 515.94 g/mol. Its IUPAC name is ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(4-pyridin-2-ylpyrazol-1-yl)pyrimidin-5-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(4-pyridin-2-ylpyrazol-1-yl)pyrimidin-5-yl]pyridine-3-carboxylate
PubChem CID59354059
Molecular FormulaC26H19ClFN7O2
Molecular Weight515.94 g/mol
Exact Mass515.13
IUPAC Nameethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(4-pyridin-2-ylpyrazol-1-yl)pyrimidin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2cc(-c3ccccn3)cn2)c1
InChIInChI=1S/C26H19ClFN7O2/c1-2-37-25(36)17-9-16(11-29-12-17)20-14-31-26(33-19-6-7-22(28)21(27)10-19)34-24(20)35-15-18(13-32-35)23-5-3-4-8-30-23/h3-15H,2H2,1H3,(H,31,33,34)
InChIKeyLLEHUJBRCTVCBJ-UHFFFAOYSA-N
XLogP5.50
TPSA107.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.94
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(4-pyridin-2-ylpyrazol-1-yl)pyrimidin-5-yl]pyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-(2-Chloro-2-phenyl-ethyl)-4-phenylamino-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid ethyl ester
CID 10002252
Ethyl 4-[(3-chloro-4-fluorophenyl)amino]-5-ethylpyrrolo[1,2-a][1,2,4]triazine-6-carboxylate
CID 23646535
ethyl 4-chloro-3-methyl-1-(4-methylphenyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
CID 1480744
ethyl 4-(3-fluorophenethylamino)-1-(2-chloro-2-phenylethyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
CID 11619688
ethyl 4-(4-fluorophenethylamino)-1-(2-chloro-2-phenylethyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
CID 11626876
ethyl 4-(2-fluorophenethylamino)-1-(2-chloro-2-phenylethyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
CID 11719675
methyl 5-chloro-6-(2-morpholino-4-(4-(trifluoromethyl)phenylamino)-8,9-dihydro-5H-pyrimido[5,4-d]azepin-7(6H)-yl)nicotinate
CID 52948674
Ethyl 6-fluoro-4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]quinoline-3-carboxylate
CID 134131941
Ethyl 8-fluoro-4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]quinoline-3-carboxylate
CID 134149744
Ethyl 4-(4-chloroanilino)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 11405223
Methyl 5-chloro-6-[2-piperidin-1-yl-4-[4-(trifluoromethyl)anilino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]pyridine-3-carboxylate
CID 58972807
ethyl 4-{[1-(3-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}benzoate
CID 16033946

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(4-pyridin-2-ylpyrazol-1-yl)pyrimidin-5-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(4-pyridin-2-ylpyrazol-1-yl)pyrimidin-5-yl]pyridine-3-carboxylate (CID 59354059) is ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(4-pyridin-2-ylpyrazol-1-yl)pyrimidin-5-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(4-pyridin-2-ylpyrazol-1-yl)pyrimidin-5-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(4-pyridin-2-ylpyrazol-1-yl)pyrimidin-5-yl]pyridine-3-carboxylate is CCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2cc(-c3ccccn3)cn2)c1.
What is the InChIKey of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(4-pyridin-2-ylpyrazol-1-yl)pyrimidin-5-yl]pyridine-3-carboxylate?
The InChIKey is LLEHUJBRCTVCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClFN7O2/c1-2-37-25(36)17-9-16(11-29-12-17)20-14-31-26(33-19-6-7-22(28)21(27)10-19)34-24(20)35-15-18(13-32-35)23-5-3-4-8-30-23/h3-15H,2H2,1H3,(H,31,33,34).
What are the key properties of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(4-pyridin-2-ylpyrazol-1-yl)pyrimidin-5-yl]pyridine-3-carboxylate?
ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(4-pyridin-2-ylpyrazol-1-yl)pyrimidin-5-yl]pyridine-3-carboxylate has a molecular weight of 515.94 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(4-pyridin-2-ylpyrazol-1-yl)pyrimidin-5-yl]pyridine-3-carboxylate is sourced from PubChem (CID 59354059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).