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

C24H19ClF3N7O3 — CID 90868634

IUPAC2-[3-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]propanamide
SMILESCC(C(N)=O)n1ccc(-c2cc(Oc3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ncn2)n1
InChIInChI=1S/C24H19ClF3N7O3/c1-13(22(29)36)35-8-7-19(34-35)20-11-21(31-12-30-20)38-16-4-2-3-14(9-16)32-23(37)33-15-5-6-18(25)17(10-15)24(26,27)28/h2-13H,1H3,(H2,29,36)(H2,32,33,37)
InChIKeyVRHSQPCEKVKABR-UHFFFAOYSA-N
MW545.91 g/mol
LogP5.49
Rot. Bonds7

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

2-[3-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]propanamide (PubChem CID 90868634) 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]propanamide.

Molecular Properties

Compound Name2-[3-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]propanamide
PubChem CID90868634
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]propanamide
SMILESCC(C(N)=O)n1ccc(-c2cc(Oc3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ncn2)n1
InChIInChI=1S/C24H19ClF3N7O3/c1-13(22(29)36)35-8-7-19(34-35)20-11-21(31-12-30-20)38-16-4-2-3-14(9-16)32-23(37)33-15-5-6-18(25)17(10-15)24(26,27)28/h2-13H,1H3,(H2,29,36)(H2,32,33,37)
InChIKeyVRHSQPCEKVKABR-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-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea
CID 127045662
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[4-[2-(diethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea
CID 127047534
4-[2-[2-[[3-(2-Amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]piperazin-2-one
CID 166101687
1-[4-(2-Aminopyrimidin-4-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 118731589
N-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-5-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)oxybenzimidazol-2-amine
CID 145971999
US9902709, Comparative example 2
CID 66550618
N-(3-((6-amino-5-(1-(3-(trifluoromethyl)benzyl)-1H-pyrazol-4-yl)pyrimidin-4-yl)oxy)phenyl)acrylamide
CID 71473852
N-(3-((6-amino-5-(1-(3-fluorobenzyl)-1H-pyrazol-4-yl)pyrimidin-4-yl)oxy)phenyl)acrylamide
CID 86721767
N-(3-((6-amino-5-(1-(3,5-difluorobenzyl)-1H-pyrazol-4-yl)pyrimidin-4-yl)oxy)phenyl)acrylamide
CID 86721826
N-(3-((6-amino-5-(1-(2-fluorobenzyl)-1H-pyrazol-4-yl)pyrimidin-4-yl)oxy)phenyl)acrylamide
CID 86721828
N-(3-((6-amino-5-(1-(4-fluorobenzyl)-1H-pyrazol-4-yl)pyrimidin-4-yl)oxy)phenyl)acrylamide
CID 86721830
1-[4-[3-Chloro-2-(1-methylpyrazol-4-yl)pyridin-4-yl]oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 91971317

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]propanamide?
The IUPAC name of 2-[3-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]propanamide (CID 90868634) is 2-[3-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]propanamide.
What is the SMILES notation for 2-[3-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]propanamide?
The canonical SMILES for 2-[3-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]propanamide is CC(C(N)=O)n1ccc(-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]propanamide?
The InChIKey is VRHSQPCEKVKABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3N7O3/c1-13(22(29)36)35-8-7-19(34-35)20-11-21(31-12-30-20)38-16-4-2-3-14(9-16)32-23(37)33-15-5-6-18(25)17(10-15)24(26,27)28/h2-13H,1H3,(H2,29,36)(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]propanamide?
2-[3-[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-[3-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]propanamide is sourced from PubChem (CID 90868634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).