methyl 2-[4-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetate

C24H18ClF3N6O4 — CID 58917162

IUPACmethyl 2-[4-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetate
SMILESCOC(=O)Cn1cc(-c2cc(Oc3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ncn2)cn1
InChIInChI=1S/C24H18ClF3N6O4/c1-37-22(35)12-34-11-14(10-31-34)20-9-21(30-13-29-20)38-17-4-2-3-15(7-17)32-23(36)33-16-5-6-19(25)18(8-16)24(26,27)28/h2-11,13H,12H2,1H3,(H2,32,33,36)
InChIKeyHORBDNPRANJIOB-UHFFFAOYSA-N
MW546.89 g/mol
LogP5.62
Rot. Bonds7

About methyl 2-[4-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetate

methyl 2-[4-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetate (PubChem CID 58917162) has the molecular formula C24H18ClF3N6O4 and a molecular weight of 546.89 g/mol. Its IUPAC name is methyl 2-[4-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetate
PubChem CID58917162
Molecular FormulaC24H18ClF3N6O4
Molecular Weight546.89 g/mol
Exact Mass546.10
IUPAC Namemethyl 2-[4-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetate
SMILESCOC(=O)Cn1cc(-c2cc(Oc3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ncn2)cn1
InChIInChI=1S/C24H18ClF3N6O4/c1-37-22(35)12-34-11-14(10-31-34)20-9-21(30-13-29-20)38-17-4-2-3-15(7-17)32-23(36)33-16-5-6-19(25)18(8-16)24(26,27)28/h2-11,13H,12H2,1H3,(H2,32,33,36)
InChIKeyHORBDNPRANJIOB-UHFFFAOYSA-N
XLogP5.62
TPSA120.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.89
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetate?
The IUPAC name of methyl 2-[4-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetate (CID 58917162) is methyl 2-[4-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetate is COC(=O)Cn1cc(-c2cc(Oc3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ncn2)cn1.
What is the InChIKey of methyl 2-[4-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetate?
The InChIKey is HORBDNPRANJIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF3N6O4/c1-37-22(35)12-34-11-14(10-31-34)20-9-21(30-13-29-20)38-17-4-2-3-15(7-17)32-23(36)33-16-5-6-19(25)18(8-16)24(26,27)28/h2-11,13H,12H2,1H3,(H2,32,33,36).
What are the key properties of methyl 2-[4-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetate?
methyl 2-[4-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetate has a molecular weight of 546.89 g/mol, XLogP of 5.62, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetate is sourced from PubChem (CID 58917162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).