2-methyl-2-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]propanoic acid

C21H20F3N5O2 — CID 119099056

IUPAC2-methyl-2-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]propanoic acid
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC(C)(C)C(=O)O)nc2)c1
InChIInChI=1S/C21H20F3N5O2/c1-12-8-15(13-4-5-16(26-11-13)29-20(2,3)19(30)31)27-18(9-12)28-17-10-14(6-7-25-17)21(22,23)24/h4-11H,1-3H3,(H,26,29)(H,30,31)(H,25,27,28)
InChIKeyHZKJXBIUCMDUBO-UHFFFAOYSA-N
MW431.42 g/mol
LogP4.88
Rot. Bonds6

About 2-methyl-2-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]propanoic acid

2-methyl-2-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]propanoic acid (PubChem CID 119099056) has the molecular formula C21H20F3N5O2 and a molecular weight of 431.42 g/mol. Its IUPAC name is 2-methyl-2-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]propanoic acid
PubChem CID119099056
Molecular FormulaC21H20F3N5O2
Molecular Weight431.42 g/mol
Exact Mass431.16
IUPAC Name2-methyl-2-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]propanoic acid
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC(C)(C)C(=O)O)nc2)c1
InChIInChI=1S/C21H20F3N5O2/c1-12-8-15(13-4-5-16(26-11-13)29-20(2,3)19(30)31)27-18(9-12)28-17-10-14(6-7-25-17)21(22,23)24/h4-11H,1-3H3,(H,26,29)(H,30,31)(H,25,27,28)
InChIKeyHZKJXBIUCMDUBO-UHFFFAOYSA-N
XLogP4.88
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]propanoic acid?
The IUPAC name of 2-methyl-2-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]propanoic acid (CID 119099056) is 2-methyl-2-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-2-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-2-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]propanoic acid is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC(C)(C)C(=O)O)nc2)c1.
What is the InChIKey of 2-methyl-2-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]propanoic acid?
The InChIKey is HZKJXBIUCMDUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O2/c1-12-8-15(13-4-5-16(26-11-13)29-20(2,3)19(30)31)27-18(9-12)28-17-10-14(6-7-25-17)21(22,23)24/h4-11H,1-3H3,(H,26,29)(H,30,31)(H,25,27,28).
What are the key properties of 2-methyl-2-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]propanoic acid?
2-methyl-2-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]propanoic acid has a molecular weight of 431.42 g/mol, XLogP of 4.88, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]propanoic acid is sourced from PubChem (CID 119099056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).