(3R)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[7-(2,6-dimethylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]propanoic acid

C32H38F3N7O4 — CID 176789949

IUPAC(3R)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[7-(2,6-dimethylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]propanoic acid
SMILESCc1cccc(C)c1-c1cc([C@@H](CC(=O)O)NC(=O)[C@H](CC(C)C)n2cc(CCN(C)C)c(C(F)(F)F)cc2=O)nc2ncnn12
InChIInChI=1S/C32H38F3N7O4/c1-18(2)12-26(41-16-21(10-11-40(5)6)22(13-27(41)43)32(33,34)35)30(46)38-24(15-28(44)45)23-14-25(42-31(39-23)36-17-37-42)29-19(3)8-7-9-20(29)4/h7-9,13-14,16-18,24,26H,10-12,15H2,1-6H3,(H,38,46)(H,44,45)/t24-,26+/m1/s1
InChIKeyYHTUELQGBAYGGF-RSXGOPAZSA-N
MW641.70 g/mol
LogP4.61
Rot. Bonds12

About (3R)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[7-(2,6-dimethylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]propanoic acid

(3R)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[7-(2,6-dimethylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]propanoic acid (PubChem CID 176789949) has the molecular formula C32H38F3N7O4 and a molecular weight of 641.70 g/mol. Its IUPAC name is (3R)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[7-(2,6-dimethylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name(3R)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[7-(2,6-dimethylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]propanoic acid
PubChem CID176789949
Molecular FormulaC32H38F3N7O4
Molecular Weight641.70 g/mol
Exact Mass641.29
IUPAC Name(3R)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[7-(2,6-dimethylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]propanoic acid
SMILESCc1cccc(C)c1-c1cc([C@@H](CC(=O)O)NC(=O)[C@H](CC(C)C)n2cc(CCN(C)C)c(C(F)(F)F)cc2=O)nc2ncnn12
InChIInChI=1S/C32H38F3N7O4/c1-18(2)12-26(41-16-21(10-11-40(5)6)22(13-27(41)43)32(33,34)35)30(46)38-24(15-28(44)45)23-14-25(42-31(39-23)36-17-37-42)29-19(3)8-7-9-20(29)4/h7-9,13-14,16-18,24,26H,10-12,15H2,1-6H3,(H,38,46)(H,44,45)/t24-,26+/m1/s1
InChIKeyYHTUELQGBAYGGF-RSXGOPAZSA-N
XLogP4.61
TPSA134.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.70
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3R)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[7-(2,6-dimethylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[7-(2,6-dimethylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]propanoic acid?
The IUPAC name of (3R)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[7-(2,6-dimethylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]propanoic acid (CID 176789949) is (3R)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[7-(2,6-dimethylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]propanoic acid.
What is the SMILES notation for (3R)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[7-(2,6-dimethylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]propanoic acid?
The canonical SMILES for (3R)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[7-(2,6-dimethylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]propanoic acid is Cc1cccc(C)c1-c1cc([C@@H](CC(=O)O)NC(=O)[C@H](CC(C)C)n2cc(CCN(C)C)c(C(F)(F)F)cc2=O)nc2ncnn12.
What is the InChIKey of (3R)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[7-(2,6-dimethylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]propanoic acid?
The InChIKey is YHTUELQGBAYGGF-RSXGOPAZSA-N. The full InChI is InChI=1S/C32H38F3N7O4/c1-18(2)12-26(41-16-21(10-11-40(5)6)22(13-27(41)43)32(33,34)35)30(46)38-24(15-28(44)45)23-14-25(42-31(39-23)36-17-37-42)29-19(3)8-7-9-20(29)4/h7-9,13-14,16-18,24,26H,10-12,15H2,1-6H3,(H,38,46)(H,44,45)/t24-,26+/m1/s1.
What are the key properties of (3R)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[7-(2,6-dimethylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]propanoic acid?
(3R)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[7-(2,6-dimethylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]propanoic acid has a molecular weight of 641.70 g/mol, XLogP of 4.61, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(2S)-2-[5-[2-(dimethylamino)ethyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[7-(2,6-dimethylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 176789949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).