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

C23H17ClF3N7O3 — CID 58917238

IUPAC2-[3-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetamide
SMILESNC(=O)Cn1ccc(-c2cc(Oc3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ncn2)n1
InChIInChI=1S/C23H17ClF3N7O3/c24-17-5-4-14(9-16(17)23(25,26)27)32-22(36)31-13-2-1-3-15(8-13)37-21-10-19(29-12-30-21)18-6-7-34(33-18)11-20(28)35/h1-10,12H,11H2,(H2,28,35)(H2,31,32,36)
InChIKeyXLBCJZXISRMBBP-UHFFFAOYSA-N
MW531.88 g/mol
LogP4.93
Rot. Bonds7

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

2-[3-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetamide (PubChem CID 58917238) has the molecular formula C23H17ClF3N7O3 and a molecular weight of 531.88 g/mol. Its IUPAC name is 2-[3-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetamide.

Molecular Properties

Compound Name2-[3-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetamide
PubChem CID58917238
Molecular FormulaC23H17ClF3N7O3
Molecular Weight531.88 g/mol
Exact Mass531.10
IUPAC Name2-[3-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetamide
SMILESNC(=O)Cn1ccc(-c2cc(Oc3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ncn2)n1
InChIInChI=1S/C23H17ClF3N7O3/c24-17-5-4-14(9-16(17)23(25,26)27)32-22(36)31-13-2-1-3-15(8-13)37-21-10-19(29-12-30-21)18-6-7-34(33-18)11-20(28)35/h1-10,12H,11H2,(H2,28,35)(H2,31,32,36)
InChIKeyXLBCJZXISRMBBP-UHFFFAOYSA-N
XLogP4.93
TPSA137.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.88
LogP ≤ 54.93
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]acetamide?
The IUPAC name of 2-[3-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetamide (CID 58917238) is 2-[3-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetamide.
What is the SMILES notation for 2-[3-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetamide?
The canonical SMILES for 2-[3-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetamide is NC(=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]acetamide?
The InChIKey is XLBCJZXISRMBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF3N7O3/c24-17-5-4-14(9-16(17)23(25,26)27)32-22(36)31-13-2-1-3-15(8-13)37-21-10-19(29-12-30-21)18-6-7-34(33-18)11-20(28)35/h1-10,12H,11H2,(H2,28,35)(H2,31,32,36).
What are the key properties of 2-[3-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetamide?
2-[3-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]acetamide has a molecular weight of 531.88 g/mol, XLogP of 4.93, 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]acetamide is sourced from PubChem (CID 58917238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).