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

C24H27F3N4O6 — CID 122439613

IUPACmethyl 4-[[formyl-[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]amino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(-c2ccc(C(F)(F)F)nc2)cc1CN(C=O)[C@@H]1[C@H](O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H27F3N4O6/c1-23(2,3)37-22(35)31-8-7-18(33)20(31)30(13-32)12-15-9-17(28-11-16(15)21(34)36-4)14-5-6-19(29-10-14)24(25,26)27/h5-6,9-11,13,18,20,33H,7-8,12H2,1-4H3/t18-,20+/m1/s1
InChIKeyYZWBZVVIXKOZSQ-QUCCMNQESA-N
MW524.50 g/mol
LogP3.24
Rot. Bonds6

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

methyl 4-[[formyl-[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]amino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate (PubChem CID 122439613) has the molecular formula C24H27F3N4O6 and a molecular weight of 524.50 g/mol. Its IUPAC name is methyl 4-[[formyl-[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]amino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[formyl-[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]amino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate
PubChem CID122439613
Molecular FormulaC24H27F3N4O6
Molecular Weight524.50 g/mol
Exact Mass524.19
IUPAC Namemethyl 4-[[formyl-[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]amino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(-c2ccc(C(F)(F)F)nc2)cc1CN(C=O)[C@@H]1[C@H](O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H27F3N4O6/c1-23(2,3)37-22(35)31-8-7-18(33)20(31)30(13-32)12-15-9-17(28-11-16(15)21(34)36-4)14-5-6-19(29-10-14)24(25,26)27/h5-6,9-11,13,18,20,33H,7-8,12H2,1-4H3/t18-,20+/m1/s1
InChIKeyYZWBZVVIXKOZSQ-QUCCMNQESA-N
XLogP3.24
TPSA122.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.50
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze methyl 4-[[formyl-[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]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-[[formyl-[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]amino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate?
The IUPAC name of methyl 4-[[formyl-[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]amino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate (CID 122439613) is methyl 4-[[formyl-[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]amino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-[[formyl-[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]amino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 4-[[formyl-[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]amino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate is COC(=O)c1cnc(-c2ccc(C(F)(F)F)nc2)cc1CN(C=O)[C@@H]1[C@H](O)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of methyl 4-[[formyl-[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]amino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate?
The InChIKey is YZWBZVVIXKOZSQ-QUCCMNQESA-N. The full InChI is InChI=1S/C24H27F3N4O6/c1-23(2,3)37-22(35)31-8-7-18(33)20(31)30(13-32)12-15-9-17(28-11-16(15)21(34)36-4)14-5-6-19(29-10-14)24(25,26)27/h5-6,9-11,13,18,20,33H,7-8,12H2,1-4H3/t18-,20+/m1/s1.
What are the key properties of methyl 4-[[formyl-[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]amino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate?
methyl 4-[[formyl-[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]amino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate has a molecular weight of 524.50 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[formyl-[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]amino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate is sourced from PubChem (CID 122439613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).