2-[4-[2-[(5-chloro-6-methylpyrimidin-4-yl)amino]ethyl]-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]-4-methylbenzoic acid

C25H21ClF3N5O3 — CID 155052726

IUPAC2-[4-[2-[(5-chloro-6-methylpyrimidin-4-yl)amino]ethyl]-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(-c2c(CCNc3ncnc(C)c3Cl)cnn2-c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C25H21ClF3N5O3/c1-14-3-8-19(24(35)36)20(11-14)22-16(9-10-30-23-21(26)15(2)31-13-32-23)12-33-34(22)17-4-6-18(7-5-17)37-25(27,28)29/h3-8,11-13H,9-10H2,1-2H3,(H,35,36)(H,30,31,32)
InChIKeyZWJANFMRFQGDBE-UHFFFAOYSA-N
MW531.92 g/mol
LogP5.85
Rot. Bonds8

About 2-[4-[2-[(5-chloro-6-methylpyrimidin-4-yl)amino]ethyl]-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]-4-methylbenzoic acid

2-[4-[2-[(5-chloro-6-methylpyrimidin-4-yl)amino]ethyl]-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]-4-methylbenzoic acid (PubChem CID 155052726) has the molecular formula C25H21ClF3N5O3 and a molecular weight of 531.92 g/mol. Its IUPAC name is 2-[4-[2-[(5-chloro-6-methylpyrimidin-4-yl)amino]ethyl]-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]-4-methylbenzoic acid.

Molecular Properties

Compound Name2-[4-[2-[(5-chloro-6-methylpyrimidin-4-yl)amino]ethyl]-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]-4-methylbenzoic acid
PubChem CID155052726
Molecular FormulaC25H21ClF3N5O3
Molecular Weight531.92 g/mol
Exact Mass531.13
IUPAC Name2-[4-[2-[(5-chloro-6-methylpyrimidin-4-yl)amino]ethyl]-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(-c2c(CCNc3ncnc(C)c3Cl)cnn2-c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C25H21ClF3N5O3/c1-14-3-8-19(24(35)36)20(11-14)22-16(9-10-30-23-21(26)15(2)31-13-32-23)12-33-34(22)17-4-6-18(7-5-17)37-25(27,28)29/h3-8,11-13H,9-10H2,1-2H3,(H,35,36)(H,30,31,32)
InChIKeyZWJANFMRFQGDBE-UHFFFAOYSA-N
XLogP5.85
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.92
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(5-chloro-6-methylpyrimidin-4-yl)amino]ethyl]-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]-4-methylbenzoic acid?
The IUPAC name of 2-[4-[2-[(5-chloro-6-methylpyrimidin-4-yl)amino]ethyl]-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]-4-methylbenzoic acid (CID 155052726) is 2-[4-[2-[(5-chloro-6-methylpyrimidin-4-yl)amino]ethyl]-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]-4-methylbenzoic acid.
What is the SMILES notation for 2-[4-[2-[(5-chloro-6-methylpyrimidin-4-yl)amino]ethyl]-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]-4-methylbenzoic acid?
The canonical SMILES for 2-[4-[2-[(5-chloro-6-methylpyrimidin-4-yl)amino]ethyl]-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)c(-c2c(CCNc3ncnc(C)c3Cl)cnn2-c2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of 2-[4-[2-[(5-chloro-6-methylpyrimidin-4-yl)amino]ethyl]-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]-4-methylbenzoic acid?
The InChIKey is ZWJANFMRFQGDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF3N5O3/c1-14-3-8-19(24(35)36)20(11-14)22-16(9-10-30-23-21(26)15(2)31-13-32-23)12-33-34(22)17-4-6-18(7-5-17)37-25(27,28)29/h3-8,11-13H,9-10H2,1-2H3,(H,35,36)(H,30,31,32).
What are the key properties of 2-[4-[2-[(5-chloro-6-methylpyrimidin-4-yl)amino]ethyl]-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]-4-methylbenzoic acid?
2-[4-[2-[(5-chloro-6-methylpyrimidin-4-yl)amino]ethyl]-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]-4-methylbenzoic acid has a molecular weight of 531.92 g/mol, XLogP of 5.85, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(5-chloro-6-methylpyrimidin-4-yl)amino]ethyl]-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]-4-methylbenzoic acid is sourced from PubChem (CID 155052726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).