2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methyl-2-(trifluoromethyl)phenyl]piperidin-1-yl]acetamide

C23H26ClF3N8O — CID 58255080

IUPAC2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methyl-2-(trifluoromethyl)phenyl]piperidin-1-yl]acetamide
SMILESCc1cc(Nc2nc(Nc3cc(C(F)(F)F)c(C4CCN(CC(N)=O)CC4)cc3C)ncc2Cl)n[nH]1
InChIInChI=1S/C23H26ClF3N8O/c1-12-7-15(14-3-5-35(6-4-14)11-19(28)36)16(23(25,26)27)9-18(12)30-22-29-10-17(24)21(32-22)31-20-8-13(2)33-34-20/h7-10,14H,3-6,11H2,1-2H3,(H2,28,36)(H3,29,30,31,32,33,34)
InChIKeyPZFORBVGGVIPAC-UHFFFAOYSA-N
MW522.96 g/mol
LogP4.64
Rot. Bonds7

About 2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methyl-2-(trifluoromethyl)phenyl]piperidin-1-yl]acetamide

2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methyl-2-(trifluoromethyl)phenyl]piperidin-1-yl]acetamide (PubChem CID 58255080) has the molecular formula C23H26ClF3N8O and a molecular weight of 522.96 g/mol. Its IUPAC name is 2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methyl-2-(trifluoromethyl)phenyl]piperidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methyl-2-(trifluoromethyl)phenyl]piperidin-1-yl]acetamide
PubChem CID58255080
Molecular FormulaC23H26ClF3N8O
Molecular Weight522.96 g/mol
Exact Mass522.19
IUPAC Name2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methyl-2-(trifluoromethyl)phenyl]piperidin-1-yl]acetamide
SMILESCc1cc(Nc2nc(Nc3cc(C(F)(F)F)c(C4CCN(CC(N)=O)CC4)cc3C)ncc2Cl)n[nH]1
InChIInChI=1S/C23H26ClF3N8O/c1-12-7-15(14-3-5-35(6-4-14)11-19(28)36)16(23(25,26)27)9-18(12)30-22-29-10-17(24)21(32-22)31-20-8-13(2)33-34-20/h7-10,14H,3-6,11H2,1-2H3,(H2,28,36)(H3,29,30,31,32,33,34)
InChIKeyPZFORBVGGVIPAC-UHFFFAOYSA-N
XLogP4.64
TPSA124.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.96
LogP ≤ 54.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methyl-2-(trifluoromethyl)phenyl]piperidin-1-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methyl-2-(trifluoromethyl)phenyl]piperidin-1-yl]acetamide?
The IUPAC name of 2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methyl-2-(trifluoromethyl)phenyl]piperidin-1-yl]acetamide (CID 58255080) is 2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methyl-2-(trifluoromethyl)phenyl]piperidin-1-yl]acetamide.
What is the SMILES notation for 2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methyl-2-(trifluoromethyl)phenyl]piperidin-1-yl]acetamide?
The canonical SMILES for 2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methyl-2-(trifluoromethyl)phenyl]piperidin-1-yl]acetamide is Cc1cc(Nc2nc(Nc3cc(C(F)(F)F)c(C4CCN(CC(N)=O)CC4)cc3C)ncc2Cl)n[nH]1.
What is the InChIKey of 2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methyl-2-(trifluoromethyl)phenyl]piperidin-1-yl]acetamide?
The InChIKey is PZFORBVGGVIPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClF3N8O/c1-12-7-15(14-3-5-35(6-4-14)11-19(28)36)16(23(25,26)27)9-18(12)30-22-29-10-17(24)21(32-22)31-20-8-13(2)33-34-20/h7-10,14H,3-6,11H2,1-2H3,(H2,28,36)(H3,29,30,31,32,33,34).
What are the key properties of 2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methyl-2-(trifluoromethyl)phenyl]piperidin-1-yl]acetamide?
2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methyl-2-(trifluoromethyl)phenyl]piperidin-1-yl]acetamide has a molecular weight of 522.96 g/mol, XLogP of 4.64, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methyl-2-(trifluoromethyl)phenyl]piperidin-1-yl]acetamide is sourced from PubChem (CID 58255080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).