(2S)-1-[(2R)-2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]propanoyl]pyrrolidine-2-carboxylic acid

C22H22F3N7O3 — CID 118272118

IUPAC(2S)-1-[(2R)-2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]propanoyl]pyrrolidine-2-carboxylic acid
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cn([C@H](C)C(=O)N3CCC[C@H]3C(=O)O)nn2)c1
InChIInChI=1S/C22H22F3N7O3/c1-12-8-15(27-19(9-12)28-18-10-14(5-6-26-18)22(23,24)25)16-11-32(30-29-16)13(2)20(33)31-7-3-4-17(31)21(34)35/h5-6,8-11,13,17H,3-4,7H2,1-2H3,(H,34,35)(H,26,27,28)/t13-,17+/m1/s1
InChIKeyRBNYRNAYRIHGCC-DYVFJYSZSA-N
MW489.46 g/mol
LogP3.44
Rot. Bonds6

About (2S)-1-[(2R)-2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]propanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2R)-2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 118272118) has the molecular formula C22H22F3N7O3 and a molecular weight of 489.46 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID118272118
Molecular FormulaC22H22F3N7O3
Molecular Weight489.46 g/mol
Exact Mass489.17
IUPAC Name(2S)-1-[(2R)-2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]propanoyl]pyrrolidine-2-carboxylic acid
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cn([C@H](C)C(=O)N3CCC[C@H]3C(=O)O)nn2)c1
InChIInChI=1S/C22H22F3N7O3/c1-12-8-15(27-19(9-12)28-18-10-14(5-6-26-18)22(23,24)25)16-11-32(30-29-16)13(2)20(33)31-7-3-4-17(31)21(34)35/h5-6,8-11,13,17H,3-4,7H2,1-2H3,(H,34,35)(H,26,27,28)/t13-,17+/m1/s1
InChIKeyRBNYRNAYRIHGCC-DYVFJYSZSA-N
XLogP3.44
TPSA126.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.46
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2R)-2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]propanoyl]pyrrolidine-2-carboxylic acid (CID 118272118) is (2S)-1-[(2R)-2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2R)-2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2R)-2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]propanoyl]pyrrolidine-2-carboxylic acid is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cn([C@H](C)C(=O)N3CCC[C@H]3C(=O)O)nn2)c1.
What is the InChIKey of (2S)-1-[(2R)-2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is RBNYRNAYRIHGCC-DYVFJYSZSA-N. The full InChI is InChI=1S/C22H22F3N7O3/c1-12-8-15(27-19(9-12)28-18-10-14(5-6-26-18)22(23,24)25)16-11-32(30-29-16)13(2)20(33)31-7-3-4-17(31)21(34)35/h5-6,8-11,13,17H,3-4,7H2,1-2H3,(H,34,35)(H,26,27,28)/t13-,17+/m1/s1.
What are the key properties of (2S)-1-[(2R)-2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]propanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2R)-2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 489.46 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 118272118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).