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

C24H19ClF3N7O3 — CID 58917273

IUPAC2-[3-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]-N-methylacetamide
SMILESCNC(=O)Cn1ccc(-c2cc(Oc3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ncn2)n1
InChIInChI=1S/C24H19ClF3N7O3/c1-29-21(36)12-35-8-7-19(34-35)20-11-22(31-13-30-20)38-16-4-2-3-14(9-16)32-23(37)33-15-5-6-18(25)17(10-15)24(26,27)28/h2-11,13H,12H2,1H3,(H,29,36)(H2,32,33,37)
InChIKeyNQOHDIVEDPZTPG-UHFFFAOYSA-N
MW545.91 g/mol
LogP5.19
Rot. Bonds7

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

2-[3-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]-N-methylacetamide (PubChem CID 58917273) has the molecular formula C24H19ClF3N7O3 and a molecular weight of 545.91 g/mol. Its IUPAC name is 2-[3-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[3-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]-N-methylacetamide
PubChem CID58917273
Molecular FormulaC24H19ClF3N7O3
Molecular Weight545.91 g/mol
Exact Mass545.12
IUPAC Name2-[3-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]-N-methylacetamide
SMILESCNC(=O)Cn1ccc(-c2cc(Oc3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ncn2)n1
InChIInChI=1S/C24H19ClF3N7O3/c1-29-21(36)12-35-8-7-19(34-35)20-11-22(31-13-30-20)38-16-4-2-3-14(9-16)32-23(37)33-15-5-6-18(25)17(10-15)24(26,27)28/h2-11,13H,12H2,1H3,(H,29,36)(H2,32,33,37)
InChIKeyNQOHDIVEDPZTPG-UHFFFAOYSA-N
XLogP5.19
TPSA123.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.91
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]-N-methylacetamide?
The IUPAC name of 2-[3-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]-N-methylacetamide (CID 58917273) is 2-[3-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-[3-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]-N-methylacetamide?
The canonical SMILES for 2-[3-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]-N-methylacetamide is CNC(=O)Cn1ccc(-c2cc(Oc3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ncn2)n1.
What is the InChIKey of 2-[3-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]-N-methylacetamide?
The InChIKey is NQOHDIVEDPZTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3N7O3/c1-29-21(36)12-35-8-7-19(34-35)20-11-22(31-13-30-20)38-16-4-2-3-14(9-16)32-23(37)33-15-5-6-18(25)17(10-15)24(26,27)28/h2-11,13H,12H2,1H3,(H,29,36)(H2,32,33,37).
What are the key properties of 2-[3-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]-N-methylacetamide?
2-[3-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]-N-methylacetamide has a molecular weight of 545.91 g/mol, XLogP of 5.19, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]-N-methylacetamide is sourced from PubChem (CID 58917273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).