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

C24H22F3N7O2 — CID 118092588

IUPAC(2R)-3-(3-methylimidazol-4-yl)-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]propanoic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(N[C@H](Cc3cncn3C)C(=O)O)nc2)c1
InChIInChI=1S/C24H22F3N7O2/c1-14-7-16(9-17(8-14)31-23-29-6-5-20(33-23)24(25,26)27)15-3-4-21(30-11-15)32-19(22(35)36)10-18-12-28-13-34(18)2/h3-9,11-13,19H,10H2,1-2H3,(H,30,32)(H,35,36)(H,29,31,33)/t19-/m1/s1
InChIKeyRPONYKQBXGHILI-LJQANCHMSA-N
MW497.48 g/mol
LogP4.45
Rot. Bonds8

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

(2R)-3-(3-methylimidazol-4-yl)-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]propanoic acid (PubChem CID 118092588) has the molecular formula C24H22F3N7O2 and a molecular weight of 497.48 g/mol. Its IUPAC name is (2R)-3-(3-methylimidazol-4-yl)-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(3-methylimidazol-4-yl)-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]propanoic acid
PubChem CID118092588
Molecular FormulaC24H22F3N7O2
Molecular Weight497.48 g/mol
Exact Mass497.18
IUPAC Name(2R)-3-(3-methylimidazol-4-yl)-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]propanoic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(N[C@H](Cc3cncn3C)C(=O)O)nc2)c1
InChIInChI=1S/C24H22F3N7O2/c1-14-7-16(9-17(8-14)31-23-29-6-5-20(33-23)24(25,26)27)15-3-4-21(30-11-15)32-19(22(35)36)10-18-12-28-13-34(18)2/h3-9,11-13,19H,10H2,1-2H3,(H,30,32)(H,35,36)(H,29,31,33)/t19-/m1/s1
InChIKeyRPONYKQBXGHILI-LJQANCHMSA-N
XLogP4.45
TPSA117.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.48
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(3-methylimidazol-4-yl)-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]propanoic acid?
The IUPAC name of (2R)-3-(3-methylimidazol-4-yl)-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]propanoic acid (CID 118092588) is (2R)-3-(3-methylimidazol-4-yl)-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-(3-methylimidazol-4-yl)-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]propanoic acid?
The canonical SMILES for (2R)-3-(3-methylimidazol-4-yl)-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]propanoic acid is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(N[C@H](Cc3cncn3C)C(=O)O)nc2)c1.
What is the InChIKey of (2R)-3-(3-methylimidazol-4-yl)-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]propanoic acid?
The InChIKey is RPONYKQBXGHILI-LJQANCHMSA-N. The full InChI is InChI=1S/C24H22F3N7O2/c1-14-7-16(9-17(8-14)31-23-29-6-5-20(33-23)24(25,26)27)15-3-4-21(30-11-15)32-19(22(35)36)10-18-12-28-13-34(18)2/h3-9,11-13,19H,10H2,1-2H3,(H,30,32)(H,35,36)(H,29,31,33)/t19-/m1/s1.
What are the key properties of (2R)-3-(3-methylimidazol-4-yl)-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]propanoic acid?
(2R)-3-(3-methylimidazol-4-yl)-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]propanoic acid has a molecular weight of 497.48 g/mol, XLogP of 4.45, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(3-methylimidazol-4-yl)-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]propanoic acid is sourced from PubChem (CID 118092588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).