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

C24H19ClF3N7O3 — CID 91122676

IUPAC2-[4-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]propanamide
SMILESCC(C(N)=O)n1cc(-c2cc(Oc3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ncn2)cn1
InChIInChI=1S/C24H19ClF3N7O3/c1-13(22(29)36)35-11-14(10-32-35)20-9-21(31-12-30-20)38-17-4-2-3-15(7-17)33-23(37)34-16-5-6-19(25)18(8-16)24(26,27)28/h2-13H,1H3,(H2,29,36)(H2,33,34,37)
InChIKeyBWTNSKYGMMATLG-UHFFFAOYSA-N
MW545.91 g/mol
LogP5.49
Rot. Bonds7

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

2-[4-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]propanamide (PubChem CID 91122676) has the molecular formula C24H19ClF3N7O3 and a molecular weight of 545.91 g/mol. Its IUPAC name is 2-[4-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]propanamide.

Molecular Properties

Compound Name2-[4-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]propanamide
PubChem CID91122676
Molecular FormulaC24H19ClF3N7O3
Molecular Weight545.91 g/mol
Exact Mass545.12
IUPAC Name2-[4-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]propanamide
SMILESCC(C(N)=O)n1cc(-c2cc(Oc3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ncn2)cn1
InChIInChI=1S/C24H19ClF3N7O3/c1-13(22(29)36)35-11-14(10-32-35)20-9-21(31-12-30-20)38-17-4-2-3-15(7-17)33-23(37)34-16-5-6-19(25)18(8-16)24(26,27)28/h2-13H,1H3,(H2,29,36)(H2,33,34,37)
InChIKeyBWTNSKYGMMATLG-UHFFFAOYSA-N
XLogP5.49
TPSA137.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.91
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]oxyphenyl]urea
CID 58917284
1-[4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 58659336
1-(3-ethynylphenyl)-3-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea
CID 58917229
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)urea
CID 97455774
4-chloro-N-[3-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(trifluoromethyl)benzamide
CID 23649362
1-[3-(4-chlorophthalazin-1-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 155810717
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(1,3-dimethyl-2-oxoimidazo[4,5-b]pyridin-7-yl)oxyphenyl]urea
CID 24850090
1-[3-[(2-amino-5-pyridin-3-yl-3-pyridinyl)oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 139489278
N-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-4-fluorophenoxy]pyrimidin-4-yl]acetamide
CID 123983166
1-[3-(3-chloro-4-cyanophenoxy)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 126674833
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-methoxy-6-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
CID 118449697
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-nitrophenyl]urea
CID 66550823

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]propanamide?
The IUPAC name of 2-[4-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]propanamide (CID 91122676) is 2-[4-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]propanamide.
What is the SMILES notation for 2-[4-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]propanamide?
The canonical SMILES for 2-[4-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]propanamide is CC(C(N)=O)n1cc(-c2cc(Oc3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ncn2)cn1.
What is the InChIKey of 2-[4-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]propanamide?
The InChIKey is BWTNSKYGMMATLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3N7O3/c1-13(22(29)36)35-11-14(10-32-35)20-9-21(31-12-30-20)38-17-4-2-3-15(7-17)33-23(37)34-16-5-6-19(25)18(8-16)24(26,27)28/h2-13H,1H3,(H2,29,36)(H2,33,34,37).
What are the key properties of 2-[4-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]propanamide?
2-[4-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]propanamide has a molecular weight of 545.91 g/mol, XLogP of 5.49, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]propanamide is sourced from PubChem (CID 91122676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).