4-[(1S)-1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]ethyl]benzoic acid

C24H20F3N5O2 — CID 118208985

IUPAC4-[(1S)-1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]ethyl]benzoic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnn([C@@H](C)c3ccc(C(=O)O)cc3)c2)c1
InChIInChI=1S/C24H20F3N5O2/c1-14-9-18(11-20(10-14)30-23-28-8-7-21(31-23)24(25,26)27)19-12-29-32(13-19)15(2)16-3-5-17(6-4-16)22(33)34/h3-13,15H,1-2H3,(H,33,34)(H,28,30,31)/t15-/m0/s1
InChIKeyBVLDLPVUHZMEGO-HNNXBMFYSA-N
MW467.45 g/mol
LogP5.72
Rot. Bonds6

About 4-[(1S)-1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]ethyl]benzoic acid

4-[(1S)-1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]ethyl]benzoic acid (PubChem CID 118208985) has the molecular formula C24H20F3N5O2 and a molecular weight of 467.45 g/mol. Its IUPAC name is 4-[(1S)-1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]ethyl]benzoic acid
PubChem CID118208985
Molecular FormulaC24H20F3N5O2
Molecular Weight467.45 g/mol
Exact Mass467.16
IUPAC Name4-[(1S)-1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]ethyl]benzoic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnn([C@@H](C)c3ccc(C(=O)O)cc3)c2)c1
InChIInChI=1S/C24H20F3N5O2/c1-14-9-18(11-20(10-14)30-23-28-8-7-21(31-23)24(25,26)27)19-12-29-32(13-19)15(2)16-3-5-17(6-4-16)22(33)34/h3-13,15H,1-2H3,(H,33,34)(H,28,30,31)/t15-/m0/s1
InChIKeyBVLDLPVUHZMEGO-HNNXBMFYSA-N
XLogP5.72
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.45
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]ethyl]benzoic acid (CID 118208985) is 4-[(1S)-1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]ethyl]benzoic acid is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnn([C@@H](C)c3ccc(C(=O)O)cc3)c2)c1.
What is the InChIKey of 4-[(1S)-1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]ethyl]benzoic acid?
The InChIKey is BVLDLPVUHZMEGO-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H20F3N5O2/c1-14-9-18(11-20(10-14)30-23-28-8-7-21(31-23)24(25,26)27)19-12-29-32(13-19)15(2)16-3-5-17(6-4-16)22(33)34/h3-13,15H,1-2H3,(H,33,34)(H,28,30,31)/t15-/m0/s1.
What are the key properties of 4-[(1S)-1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]ethyl]benzoic acid?
4-[(1S)-1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]ethyl]benzoic acid has a molecular weight of 467.45 g/mol, XLogP of 5.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]ethyl]benzoic acid is sourced from PubChem (CID 118208985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).