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

C24H20ClF4N7O3 — CID 59353456

IUPACmethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methoxyethylamino)pyridine-3-carboxylate
SMILESCOCCNc1ncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)cc1C(=O)OC
InChIInChI=1S/C24H20ClF4N7O3/c1-38-8-6-30-20-15(22(37)39-2)9-13(11-31-20)16-12-32-23(33-14-3-4-18(26)17(25)10-14)34-21(16)36-7-5-19(35-36)24(27,28)29/h3-5,7,9-12H,6,8H2,1-2H3,(H,30,31)(H,32,33,34)
InChIKeyNZPMZSKJZMFPKJ-UHFFFAOYSA-N
MW565.92 g/mol
LogP5.12
Rot. Bonds9

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

methyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methoxyethylamino)pyridine-3-carboxylate (PubChem CID 59353456) has the molecular formula C24H20ClF4N7O3 and a molecular weight of 565.92 g/mol. Its IUPAC name is methyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methoxyethylamino)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methoxyethylamino)pyridine-3-carboxylate
PubChem CID59353456
Molecular FormulaC24H20ClF4N7O3
Molecular Weight565.92 g/mol
Exact Mass565.13
IUPAC Namemethyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methoxyethylamino)pyridine-3-carboxylate
SMILESCOCCNc1ncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)cc1C(=O)OC
InChIInChI=1S/C24H20ClF4N7O3/c1-38-8-6-30-20-15(22(37)39-2)9-13(11-31-20)16-12-32-23(33-14-3-4-18(26)17(25)10-14)34-21(16)36-7-5-19(35-36)24(27,28)29/h3-5,7,9-12H,6,8H2,1-2H3,(H,30,31)(H,32,33,34)
InChIKeyNZPMZSKJZMFPKJ-UHFFFAOYSA-N
XLogP5.12
TPSA116.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.92
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methoxyethylamino)pyridine-3-carboxylate?
The IUPAC name of methyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methoxyethylamino)pyridine-3-carboxylate (CID 59353456) is methyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methoxyethylamino)pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methoxyethylamino)pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methoxyethylamino)pyridine-3-carboxylate is COCCNc1ncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)cc1C(=O)OC.
What is the InChIKey of methyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methoxyethylamino)pyridine-3-carboxylate?
The InChIKey is NZPMZSKJZMFPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF4N7O3/c1-38-8-6-30-20-15(22(37)39-2)9-13(11-31-20)16-12-32-23(33-14-3-4-18(26)17(25)10-14)34-21(16)36-7-5-19(35-36)24(27,28)29/h3-5,7,9-12H,6,8H2,1-2H3,(H,30,31)(H,32,33,34).
What are the key properties of methyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methoxyethylamino)pyridine-3-carboxylate?
methyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methoxyethylamino)pyridine-3-carboxylate has a molecular weight of 565.92 g/mol, XLogP of 5.12, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methoxyethylamino)pyridine-3-carboxylate is sourced from PubChem (CID 59353456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).