[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] (3R)-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate

C19H19F6N5O3 — CID 167442786

IUPAC[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] (3R)-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
SMILESC[C@@H](Cc1c[nH]c(=O)c(C(F)(F)F)c1)OC(=O)N1CC[C@@H](Nc2ncc(C(F)(F)F)cn2)C1
InChIInChI=1S/C19H19F6N5O3/c1-10(4-11-5-14(19(23,24)25)15(31)26-6-11)33-17(32)30-3-2-13(9-30)29-16-27-7-12(8-28-16)18(20,21)22/h5-8,10,13H,2-4,9H2,1H3,(H,26,31)(H,27,28,29)/t10-,13+/m0/s1
InChIKeyVQEGAFZUXGNAJI-GXFFZTMASA-N
MW479.38 g/mol
LogP3.46
Rot. Bonds5

About [(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] (3R)-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate

[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] (3R)-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 167442786) has the molecular formula C19H19F6N5O3 and a molecular weight of 479.38 g/mol. Its IUPAC name is [(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] (3R)-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] (3R)-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
PubChem CID167442786
Molecular FormulaC19H19F6N5O3
Molecular Weight479.38 g/mol
Exact Mass479.14
IUPAC Name[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] (3R)-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
SMILESC[C@@H](Cc1c[nH]c(=O)c(C(F)(F)F)c1)OC(=O)N1CC[C@@H](Nc2ncc(C(F)(F)F)cn2)C1
InChIInChI=1S/C19H19F6N5O3/c1-10(4-11-5-14(19(23,24)25)15(31)26-6-11)33-17(32)30-3-2-13(9-30)29-16-27-7-12(8-28-16)18(20,21)22/h5-8,10,13H,2-4,9H2,1H3,(H,26,31)(H,27,28,29)/t10-,13+/m0/s1
InChIKeyVQEGAFZUXGNAJI-GXFFZTMASA-N
XLogP3.46
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.38
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] (3R)-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of [(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] (3R)-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate (CID 167442786) is [(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] (3R)-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for [(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] (3R)-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for [(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] (3R)-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate is C[C@@H](Cc1c[nH]c(=O)c(C(F)(F)F)c1)OC(=O)N1CC[C@@H](Nc2ncc(C(F)(F)F)cn2)C1.
What is the InChIKey of [(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] (3R)-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate?
The InChIKey is VQEGAFZUXGNAJI-GXFFZTMASA-N. The full InChI is InChI=1S/C19H19F6N5O3/c1-10(4-11-5-14(19(23,24)25)15(31)26-6-11)33-17(32)30-3-2-13(9-30)29-16-27-7-12(8-28-16)18(20,21)22/h5-8,10,13H,2-4,9H2,1H3,(H,26,31)(H,27,28,29)/t10-,13+/m0/s1.
What are the key properties of [(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] (3R)-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate?
[(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] (3R)-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate has a molecular weight of 479.38 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]propan-2-yl] (3R)-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 167442786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).