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

C22H23ClF4N8O — CID 44611098

IUPAC2-[4-[4-[[5-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]acetamide
SMILESCc1cc(Nc2ncc(Cl)c(Nc3cc(C(F)(F)F)[nH]n3)n2)c(F)cc1C1CCN(CC(N)=O)CC1
InChIInChI=1S/C22H23ClF4N8O/c1-11-6-16(15(24)7-13(11)12-2-4-35(5-3-12)10-18(28)36)30-21-29-9-14(23)20(32-21)31-19-8-17(33-34-19)22(25,26)27/h6-9,12H,2-5,10H2,1H3,(H2,28,36)(H3,29,30,31,32,33,34)
InChIKeyMCYSKENJDPGQPQ-UHFFFAOYSA-N
MW526.93 g/mol
LogP4.47
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]acetamide

2-[4-[4-[[5-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]acetamide (PubChem CID 44611098) has the molecular formula C22H23ClF4N8O and a molecular weight of 526.93 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]acetamide.

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]acetamide
PubChem CID44611098
Molecular FormulaC22H23ClF4N8O
Molecular Weight526.93 g/mol
Exact Mass526.16
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]acetamide
SMILESCc1cc(Nc2ncc(Cl)c(Nc3cc(C(F)(F)F)[nH]n3)n2)c(F)cc1C1CCN(CC(N)=O)CC1
InChIInChI=1S/C22H23ClF4N8O/c1-11-6-16(15(24)7-13(11)12-2-4-35(5-3-12)10-18(28)36)30-21-29-9-14(23)20(32-21)31-19-8-17(33-34-19)22(25,26)27/h6-9,12H,2-5,10H2,1H3,(H2,28,36)(H3,29,30,31,32,33,34)
InChIKeyMCYSKENJDPGQPQ-UHFFFAOYSA-N
XLogP4.47
TPSA124.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.93
LogP ≤ 54.47
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]acetamide 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]acetamide?
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]acetamide (CID 44611098) 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]acetamide.
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]acetamide?
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]acetamide is Cc1cc(Nc2ncc(Cl)c(Nc3cc(C(F)(F)F)[nH]n3)n2)c(F)cc1C1CCN(CC(N)=O)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]acetamide?
The InChIKey is MCYSKENJDPGQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF4N8O/c1-11-6-16(15(24)7-13(11)12-2-4-35(5-3-12)10-18(28)36)30-21-29-9-14(23)20(32-21)31-19-8-17(33-34-19)22(25,26)27/h6-9,12H,2-5,10H2,1H3,(H2,28,36)(H3,29,30,31,32,33,34).
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]acetamide?
2-[4-[4-[[5-chloro-4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]acetamide has a molecular weight of 526.93 g/mol, XLogP of 4.47, 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]acetamide is sourced from PubChem (CID 44611098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).