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

C26H19ClFN7O2 — CID 59353185

IUPACethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(4-pyridin-4-ylpyrazol-1-yl)pyrimidin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2cc(-c3ccncc3)cn2)c1
InChIInChI=1S/C26H19ClFN7O2/c1-2-37-25(36)18-9-17(11-30-12-18)21-14-31-26(33-20-3-4-23(28)22(27)10-20)34-24(21)35-15-19(13-32-35)16-5-7-29-8-6-16/h3-15H,2H2,1H3,(H,31,33,34)
InChIKeyZNUZXAKOLYGZJE-UHFFFAOYSA-N
MW515.94 g/mol
LogP5.50
Rot. Bonds7

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

ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(4-pyridin-4-ylpyrazol-1-yl)pyrimidin-5-yl]pyridine-3-carboxylate (PubChem CID 59353185) 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-4-ylpyrazol-1-yl)pyrimidin-5-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(4-pyridin-4-ylpyrazol-1-yl)pyrimidin-5-yl]pyridine-3-carboxylate
PubChem CID59353185
Molecular FormulaC26H19ClFN7O2
Molecular Weight515.94 g/mol
Exact Mass515.13
IUPAC Nameethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(4-pyridin-4-ylpyrazol-1-yl)pyrimidin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2cc(-c3ccncc3)cn2)c1
InChIInChI=1S/C26H19ClFN7O2/c1-2-37-25(36)18-9-17(11-30-12-18)21-14-31-26(33-20-3-4-23(28)22(27)10-20)34-24(21)35-15-19(13-32-35)16-5-7-29-8-6-16/h3-15H,2H2,1H3,(H,31,33,34)
InChIKeyZNUZXAKOLYGZJE-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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(4-pyridin-4-ylpyrazol-1-yl)pyrimidin-5-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(4-pyridin-4-ylpyrazol-1-yl)pyrimidin-5-yl]pyridine-3-carboxylate (CID 59353185) is ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(4-pyridin-4-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-4-ylpyrazol-1-yl)pyrimidin-5-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(4-pyridin-4-ylpyrazol-1-yl)pyrimidin-5-yl]pyridine-3-carboxylate is CCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2cc(-c3ccncc3)cn2)c1.
What is the InChIKey of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(4-pyridin-4-ylpyrazol-1-yl)pyrimidin-5-yl]pyridine-3-carboxylate?
The InChIKey is ZNUZXAKOLYGZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClFN7O2/c1-2-37-25(36)18-9-17(11-30-12-18)21-14-31-26(33-20-3-4-23(28)22(27)10-20)34-24(21)35-15-19(13-32-35)16-5-7-29-8-6-16/h3-15H,2H2,1H3,(H,31,33,34).
What are the key properties of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(4-pyridin-4-ylpyrazol-1-yl)pyrimidin-5-yl]pyridine-3-carboxylate?
ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(4-pyridin-4-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-4-ylpyrazol-1-yl)pyrimidin-5-yl]pyridine-3-carboxylate is sourced from PubChem (CID 59353185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).