methyl 2-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-methylanilino]acetate

C24H19ClF4N6O2 — CID 59353990

IUPACmethyl 2-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-methylanilino]acetate
SMILESCOC(=O)CN(C)c1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)c1
InChIInChI=1S/C24H19ClF4N6O2/c1-34(13-21(36)37-2)16-5-3-4-14(10-16)17-12-30-23(31-15-6-7-19(26)18(25)11-15)32-22(17)35-9-8-20(33-35)24(27,28)29/h3-12H,13H2,1-2H3,(H,30,31,32)
InChIKeyNCDPFJIFXPNBRW-UHFFFAOYSA-N
MW534.90 g/mol
LogP5.49
Rot. Bonds7

About methyl 2-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-methylanilino]acetate

methyl 2-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-methylanilino]acetate (PubChem CID 59353990) has the molecular formula C24H19ClF4N6O2 and a molecular weight of 534.90 g/mol. Its IUPAC name is methyl 2-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-methylanilino]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-methylanilino]acetate
PubChem CID59353990
Molecular FormulaC24H19ClF4N6O2
Molecular Weight534.90 g/mol
Exact Mass534.12
IUPAC Namemethyl 2-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-methylanilino]acetate
SMILESCOC(=O)CN(C)c1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)c1
InChIInChI=1S/C24H19ClF4N6O2/c1-34(13-21(36)37-2)16-5-3-4-14(10-16)17-12-30-23(31-15-6-7-19(26)18(25)11-15)32-22(17)35-9-8-20(33-35)24(27,28)29/h3-12H,13H2,1-2H3,(H,30,31,32)
InChIKeyNCDPFJIFXPNBRW-UHFFFAOYSA-N
XLogP5.49
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.90
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-methylanilino]acetate?
The IUPAC name of methyl 2-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-methylanilino]acetate (CID 59353990) is methyl 2-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-methylanilino]acetate.
What is the SMILES notation for methyl 2-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-methylanilino]acetate?
The canonical SMILES for methyl 2-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-methylanilino]acetate is COC(=O)CN(C)c1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)c1.
What is the InChIKey of methyl 2-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-methylanilino]acetate?
The InChIKey is NCDPFJIFXPNBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF4N6O2/c1-34(13-21(36)37-2)16-5-3-4-14(10-16)17-12-30-23(31-15-6-7-19(26)18(25)11-15)32-22(17)35-9-8-20(33-35)24(27,28)29/h3-12H,13H2,1-2H3,(H,30,31,32).
What are the key properties of methyl 2-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-methylanilino]acetate?
methyl 2-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-methylanilino]acetate has a molecular weight of 534.90 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-N-methylanilino]acetate is sourced from PubChem (CID 59353990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).