2-[4-[4-[[5-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-N-methylacetamide

C23H25ClF4N8O — CID 44610983

IUPAC2-[4-[4-[[5-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-N-methylacetamide
SMILESCNC(=O)CN1CCC(c2cc(F)c(Nc3ncc(Cl)c(Nc4cc(C(F)(F)F)[nH]n4)n3)cc2C)CC1
InChIInChI=1S/C23H25ClF4N8O/c1-12-7-17(16(25)8-14(12)13-3-5-36(6-4-13)11-20(37)29-2)31-22-30-10-15(24)21(33-22)32-19-9-18(34-35-19)23(26,27)28/h7-10,13H,3-6,11H2,1-2H3,(H,29,37)(H3,30,31,32,33,34,35)
InChIKeyMYJRFKUTYSUWHI-UHFFFAOYSA-N
MW540.95 g/mol
LogP4.73
Rot. Bonds7

About 2-[4-[4-[[5-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-N-methylacetamide

2-[4-[4-[[5-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-N-methylacetamide (PubChem CID 44610983) has the molecular formula C23H25ClF4N8O and a molecular weight of 540.95 g/mol. Its IUPAC name is 2-[4-[4-[[5-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[4-[[5-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-N-methylacetamide
PubChem CID44610983
Molecular FormulaC23H25ClF4N8O
Molecular Weight540.95 g/mol
Exact Mass540.18
IUPAC Name2-[4-[4-[[5-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-N-methylacetamide
SMILESCNC(=O)CN1CCC(c2cc(F)c(Nc3ncc(Cl)c(Nc4cc(C(F)(F)F)[nH]n4)n3)cc2C)CC1
InChIInChI=1S/C23H25ClF4N8O/c1-12-7-17(16(25)8-14(12)13-3-5-36(6-4-13)11-20(37)29-2)31-22-30-10-15(24)21(33-22)32-19-9-18(34-35-19)23(26,27)28/h7-10,13H,3-6,11H2,1-2H3,(H,29,37)(H3,30,31,32,33,34,35)
InChIKeyMYJRFKUTYSUWHI-UHFFFAOYSA-N
XLogP4.73
TPSA110.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.95
LogP ≤ 54.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[4-[4-[[5-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-N-methylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[5-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-N-methylacetamide?
The IUPAC name of 2-[4-[4-[[5-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-N-methylacetamide (CID 44610983) is 2-[4-[4-[[5-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-[4-[4-[[5-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-N-methylacetamide?
The canonical SMILES for 2-[4-[4-[[5-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-N-methylacetamide is CNC(=O)CN1CCC(c2cc(F)c(Nc3ncc(Cl)c(Nc4cc(C(F)(F)F)[nH]n4)n3)cc2C)CC1.
What is the InChIKey of 2-[4-[4-[[5-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-N-methylacetamide?
The InChIKey is MYJRFKUTYSUWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF4N8O/c1-12-7-17(16(25)8-14(12)13-3-5-36(6-4-13)11-20(37)29-2)31-22-30-10-15(24)21(33-22)32-19-9-18(34-35-19)23(26,27)28/h7-10,13H,3-6,11H2,1-2H3,(H,29,37)(H3,30,31,32,33,34,35).
What are the key properties of 2-[4-[4-[[5-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-N-methylacetamide?
2-[4-[4-[[5-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-N-methylacetamide has a molecular weight of 540.95 g/mol, XLogP of 4.73, 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-(trifluoromethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-N-methylacetamide is sourced from PubChem (CID 44610983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).