2,2-dimethyl-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanoic acid

C22H21F3N4O2 — CID 72705771

IUPAC2,2-dimethyl-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanoic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(CC(C)(C)C(=O)O)nc2)c1
InChIInChI=1S/C22H21F3N4O2/c1-13-8-15(14-4-5-16(27-12-14)11-21(2,3)19(30)31)10-17(9-13)28-20-26-7-6-18(29-20)22(23,24)25/h4-10,12H,11H2,1-3H3,(H,30,31)(H,26,28,29)
InChIKeyKYPTVPRHXROYCO-UHFFFAOYSA-N
MW430.43 g/mol
LogP5.26
Rot. Bonds6

About 2,2-dimethyl-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanoic acid

2,2-dimethyl-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanoic acid (PubChem CID 72705771) has the molecular formula C22H21F3N4O2 and a molecular weight of 430.43 g/mol. Its IUPAC name is 2,2-dimethyl-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanoic acid
PubChem CID72705771
Molecular FormulaC22H21F3N4O2
Molecular Weight430.43 g/mol
Exact Mass430.16
IUPAC Name2,2-dimethyl-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanoic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(CC(C)(C)C(=O)O)nc2)c1
InChIInChI=1S/C22H21F3N4O2/c1-13-8-15(14-4-5-16(27-12-14)11-21(2,3)19(30)31)10-17(9-13)28-20-26-7-6-18(29-20)22(23,24)25/h4-10,12H,11H2,1-3H3,(H,30,31)(H,26,28,29)
InChIKeyKYPTVPRHXROYCO-UHFFFAOYSA-N
XLogP5.26
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.43
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2,2-dimethyl-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanoic acid with MolForge

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Related Compounds

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CID 53321679
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CID 70982609
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CID 70984661
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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanoic acid (CID 72705771) is 2,2-dimethyl-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanoic acid is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(CC(C)(C)C(=O)O)nc2)c1.
What is the InChIKey of 2,2-dimethyl-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanoic acid?
The InChIKey is KYPTVPRHXROYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O2/c1-13-8-15(14-4-5-16(27-12-14)11-21(2,3)19(30)31)10-17(9-13)28-20-26-7-6-18(29-20)22(23,24)25/h4-10,12H,11H2,1-3H3,(H,30,31)(H,26,28,29).
What are the key properties of 2,2-dimethyl-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanoic acid?
2,2-dimethyl-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanoic acid has a molecular weight of 430.43 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanoic acid is sourced from PubChem (CID 72705771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).