methyl 4-[[[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate

C24H27F3N4O6 — CID 118019909

IUPACmethyl 4-[[[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(-c2ccc(C(F)(F)F)nc2)cc1CNC(=O)[C@@H]1[C@H](O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H27F3N4O6/c1-23(2,3)37-22(35)31-8-7-17(32)19(31)20(33)30-11-14-9-16(28-12-15(14)21(34)36-4)13-5-6-18(29-10-13)24(25,26)27/h5-6,9-10,12,17,19,32H,7-8,11H2,1-4H3,(H,30,33)/t17-,19+/m1/s1
InChIKeyYTHARPOMWYMYMM-MJGOQNOKSA-N
MW524.50 g/mol
LogP2.94
Rot. Bonds5

About methyl 4-[[[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate

methyl 4-[[[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate (PubChem CID 118019909) has the molecular formula C24H27F3N4O6 and a molecular weight of 524.50 g/mol. Its IUPAC name is methyl 4-[[[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate
PubChem CID118019909
Molecular FormulaC24H27F3N4O6
Molecular Weight524.50 g/mol
Exact Mass524.19
IUPAC Namemethyl 4-[[[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(-c2ccc(C(F)(F)F)nc2)cc1CNC(=O)[C@@H]1[C@H](O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H27F3N4O6/c1-23(2,3)37-22(35)31-8-7-17(32)19(31)20(33)30-11-14-9-16(28-12-15(14)21(34)36-4)13-5-6-18(29-10-13)24(25,26)27/h5-6,9-10,12,17,19,32H,7-8,11H2,1-4H3,(H,30,33)/t17-,19+/m1/s1
InChIKeyYTHARPOMWYMYMM-MJGOQNOKSA-N
XLogP2.94
TPSA130.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.50
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate?
The IUPAC name of methyl 4-[[[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate (CID 118019909) is methyl 4-[[[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-[[[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 4-[[[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate is COC(=O)c1cnc(-c2ccc(C(F)(F)F)nc2)cc1CNC(=O)[C@@H]1[C@H](O)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of methyl 4-[[[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate?
The InChIKey is YTHARPOMWYMYMM-MJGOQNOKSA-N. The full InChI is InChI=1S/C24H27F3N4O6/c1-23(2,3)37-22(35)31-8-7-17(32)19(31)20(33)30-11-14-9-16(28-12-15(14)21(34)36-4)13-5-6-18(29-10-13)24(25,26)27/h5-6,9-10,12,17,19,32H,7-8,11H2,1-4H3,(H,30,33)/t17-,19+/m1/s1.
What are the key properties of methyl 4-[[[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate?
methyl 4-[[[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate has a molecular weight of 524.50 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate is sourced from PubChem (CID 118019909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).