methyl 5-[[2-[(5S)-5-(2-methylpropyl)-2-oxo-3-[6-(trifluoromethyl)-3-pyridinyl]imidazolidin-1-yl]acetyl]amino]pyridine-2-carboxylate

C22H24F3N5O4 — CID 90321859

IUPACmethyl 5-[[2-[(5S)-5-(2-methylpropyl)-2-oxo-3-[6-(trifluoromethyl)-3-pyridinyl]imidazolidin-1-yl]acetyl]amino]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)CN2C(=O)N(c3ccc(C(F)(F)F)nc3)C[C@@H]2CC(C)C)cn1
InChIInChI=1S/C22H24F3N5O4/c1-13(2)8-16-11-29(15-5-7-18(27-10-15)22(23,24)25)21(33)30(16)12-19(31)28-14-4-6-17(26-9-14)20(32)34-3/h4-7,9-10,13,16H,8,11-12H2,1-3H3,(H,28,31)/t16-/m0/s1
InChIKeyQLDINNJWDOODQZ-INIZCTEOSA-N
MW479.46 g/mol
LogP3.58
Rot. Bonds7

About methyl 5-[[2-[(5S)-5-(2-methylpropyl)-2-oxo-3-[6-(trifluoromethyl)-3-pyridinyl]imidazolidin-1-yl]acetyl]amino]pyridine-2-carboxylate

methyl 5-[[2-[(5S)-5-(2-methylpropyl)-2-oxo-3-[6-(trifluoromethyl)-3-pyridinyl]imidazolidin-1-yl]acetyl]amino]pyridine-2-carboxylate (PubChem CID 90321859) has the molecular formula C22H24F3N5O4 and a molecular weight of 479.46 g/mol. Its IUPAC name is methyl 5-[[2-[(5S)-5-(2-methylpropyl)-2-oxo-3-[6-(trifluoromethyl)-3-pyridinyl]imidazolidin-1-yl]acetyl]amino]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[2-[(5S)-5-(2-methylpropyl)-2-oxo-3-[6-(trifluoromethyl)-3-pyridinyl]imidazolidin-1-yl]acetyl]amino]pyridine-2-carboxylate
PubChem CID90321859
Molecular FormulaC22H24F3N5O4
Molecular Weight479.46 g/mol
Exact Mass479.18
IUPAC Namemethyl 5-[[2-[(5S)-5-(2-methylpropyl)-2-oxo-3-[6-(trifluoromethyl)-3-pyridinyl]imidazolidin-1-yl]acetyl]amino]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)CN2C(=O)N(c3ccc(C(F)(F)F)nc3)C[C@@H]2CC(C)C)cn1
InChIInChI=1S/C22H24F3N5O4/c1-13(2)8-16-11-29(15-5-7-18(27-10-15)22(23,24)25)21(33)30(16)12-19(31)28-14-4-6-17(26-9-14)20(32)34-3/h4-7,9-10,13,16H,8,11-12H2,1-3H3,(H,28,31)/t16-/m0/s1
InChIKeyQLDINNJWDOODQZ-INIZCTEOSA-N
XLogP3.58
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.46
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-[(5S)-5-(2-methylpropyl)-2-oxo-3-[6-(trifluoromethyl)-3-pyridinyl]imidazolidin-1-yl]acetyl]amino]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[[2-[(5S)-5-(2-methylpropyl)-2-oxo-3-[6-(trifluoromethyl)-3-pyridinyl]imidazolidin-1-yl]acetyl]amino]pyridine-2-carboxylate (CID 90321859) is methyl 5-[[2-[(5S)-5-(2-methylpropyl)-2-oxo-3-[6-(trifluoromethyl)-3-pyridinyl]imidazolidin-1-yl]acetyl]amino]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[[2-[(5S)-5-(2-methylpropyl)-2-oxo-3-[6-(trifluoromethyl)-3-pyridinyl]imidazolidin-1-yl]acetyl]amino]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[[2-[(5S)-5-(2-methylpropyl)-2-oxo-3-[6-(trifluoromethyl)-3-pyridinyl]imidazolidin-1-yl]acetyl]amino]pyridine-2-carboxylate is COC(=O)c1ccc(NC(=O)CN2C(=O)N(c3ccc(C(F)(F)F)nc3)C[C@@H]2CC(C)C)cn1.
What is the InChIKey of methyl 5-[[2-[(5S)-5-(2-methylpropyl)-2-oxo-3-[6-(trifluoromethyl)-3-pyridinyl]imidazolidin-1-yl]acetyl]amino]pyridine-2-carboxylate?
The InChIKey is QLDINNJWDOODQZ-INIZCTEOSA-N. The full InChI is InChI=1S/C22H24F3N5O4/c1-13(2)8-16-11-29(15-5-7-18(27-10-15)22(23,24)25)21(33)30(16)12-19(31)28-14-4-6-17(26-9-14)20(32)34-3/h4-7,9-10,13,16H,8,11-12H2,1-3H3,(H,28,31)/t16-/m0/s1.
What are the key properties of methyl 5-[[2-[(5S)-5-(2-methylpropyl)-2-oxo-3-[6-(trifluoromethyl)-3-pyridinyl]imidazolidin-1-yl]acetyl]amino]pyridine-2-carboxylate?
methyl 5-[[2-[(5S)-5-(2-methylpropyl)-2-oxo-3-[6-(trifluoromethyl)-3-pyridinyl]imidazolidin-1-yl]acetyl]amino]pyridine-2-carboxylate has a molecular weight of 479.46 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-[(5S)-5-(2-methylpropyl)-2-oxo-3-[6-(trifluoromethyl)-3-pyridinyl]imidazolidin-1-yl]acetyl]amino]pyridine-2-carboxylate is sourced from PubChem (CID 90321859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).