4-[5-methyl-2-[[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid

C25H25F3N6O3 — CID 151817593

IUPAC4-[5-methyl-2-[[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid
SMILESCc1cnc(Nc2cnn(C3CCN(C(=O)C4(C(F)(F)F)CC4)CC3)c2)nc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H25F3N6O3/c1-15-12-29-23(32-20(15)16-2-4-17(5-3-16)21(35)36)31-18-13-30-34(14-18)19-6-10-33(11-7-19)22(37)24(8-9-24)25(26,27)28/h2-5,12-14,19H,6-11H2,1H3,(H,35,36)(H,29,31,32)
InChIKeySBYBMELXNVBSPQ-UHFFFAOYSA-N
MW514.51 g/mol
LogP4.60
Rot. Bonds6

About 4-[5-methyl-2-[[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid

4-[5-methyl-2-[[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid (PubChem CID 151817593) has the molecular formula C25H25F3N6O3 and a molecular weight of 514.51 g/mol. Its IUPAC name is 4-[5-methyl-2-[[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-methyl-2-[[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid
PubChem CID151817593
Molecular FormulaC25H25F3N6O3
Molecular Weight514.51 g/mol
Exact Mass514.19
IUPAC Name4-[5-methyl-2-[[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid
SMILESCc1cnc(Nc2cnn(C3CCN(C(=O)C4(C(F)(F)F)CC4)CC3)c2)nc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H25F3N6O3/c1-15-12-29-23(32-20(15)16-2-4-17(5-3-16)21(35)36)31-18-13-30-34(14-18)19-6-10-33(11-7-19)22(37)24(8-9-24)25(26,27)28/h2-5,12-14,19H,6-11H2,1H3,(H,35,36)(H,29,31,32)
InChIKeySBYBMELXNVBSPQ-UHFFFAOYSA-N
XLogP4.60
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.51
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-methyl-2-[[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid?
The IUPAC name of 4-[5-methyl-2-[[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid (CID 151817593) is 4-[5-methyl-2-[[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 4-[5-methyl-2-[[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 4-[5-methyl-2-[[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid is Cc1cnc(Nc2cnn(C3CCN(C(=O)C4(C(F)(F)F)CC4)CC3)c2)nc1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[5-methyl-2-[[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid?
The InChIKey is SBYBMELXNVBSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6O3/c1-15-12-29-23(32-20(15)16-2-4-17(5-3-16)21(35)36)31-18-13-30-34(14-18)19-6-10-33(11-7-19)22(37)24(8-9-24)25(26,27)28/h2-5,12-14,19H,6-11H2,1H3,(H,35,36)(H,29,31,32).
What are the key properties of 4-[5-methyl-2-[[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid?
4-[5-methyl-2-[[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid has a molecular weight of 514.51 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methyl-2-[[1-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 151817593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).