methyl 4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylate

C21H13ClF4N6O2 — CID 59353276

IUPACmethyl 4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)ccn1
InChIInChI=1S/C21H13ClF4N6O2/c1-34-19(33)16-8-11(4-6-27-16)13-10-28-20(29-12-2-3-15(23)14(22)9-12)30-18(13)32-7-5-17(31-32)21(24,25)26/h2-10H,1H3,(H,28,29,30)
InChIKeyYNKNMAPMVXQOHY-UHFFFAOYSA-N
MW492.82 g/mol
LogP5.07
Rot. Bonds5

About methyl 4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylate

methyl 4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylate (PubChem CID 59353276) has the molecular formula C21H13ClF4N6O2 and a molecular weight of 492.82 g/mol. Its IUPAC name is methyl 4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylate
PubChem CID59353276
Molecular FormulaC21H13ClF4N6O2
Molecular Weight492.82 g/mol
Exact Mass492.07
IUPAC Namemethyl 4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)ccn1
InChIInChI=1S/C21H13ClF4N6O2/c1-34-19(33)16-8-11(4-6-27-16)13-10-28-20(29-12-2-3-15(23)14(22)9-12)30-18(13)32-7-5-17(31-32)21(24,25)26/h2-10H,1H3,(H,28,29,30)
InChIKeyYNKNMAPMVXQOHY-UHFFFAOYSA-N
XLogP5.07
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.82
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylate?
The IUPAC name of methyl 4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylate (CID 59353276) is methyl 4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylate?
The canonical SMILES for methyl 4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylate is COC(=O)c1cc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)ccn1.
What is the InChIKey of methyl 4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylate?
The InChIKey is YNKNMAPMVXQOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF4N6O2/c1-34-19(33)16-8-11(4-6-27-16)13-10-28-20(29-12-2-3-15(23)14(22)9-12)30-18(13)32-7-5-17(31-32)21(24,25)26/h2-10H,1H3,(H,28,29,30).
What are the key properties of methyl 4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylate?
methyl 4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylate has a molecular weight of 492.82 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylate is sourced from PubChem (CID 59353276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).