4-[[formyl-[3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]amino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid

C23H25F3N4O6 — CID 118007969

IUPAC4-[[formyl-[3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]amino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(O)C1N(C=O)Cc1cc(-c2ccc(C(F)(F)F)nc2)ncc1C(=O)O
InChIInChI=1S/C23H25F3N4O6/c1-22(2,3)36-21(35)30-7-6-17(32)19(30)29(12-31)11-14-8-16(27-10-15(14)20(33)34)13-4-5-18(28-9-13)23(24,25)26/h4-5,8-10,12,17,19,32H,6-7,11H2,1-3H3,(H,33,34)
InChIKeyJMJDDHOVWVITDB-UHFFFAOYSA-N
MW510.47 g/mol
LogP3.15
Rot. Bonds6

About 4-[[formyl-[3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]amino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid

4-[[formyl-[3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]amino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid (PubChem CID 118007969) has the molecular formula C23H25F3N4O6 and a molecular weight of 510.47 g/mol. Its IUPAC name is 4-[[formyl-[3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]amino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-[[formyl-[3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]amino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid
PubChem CID118007969
Molecular FormulaC23H25F3N4O6
Molecular Weight510.47 g/mol
Exact Mass510.17
IUPAC Name4-[[formyl-[3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]amino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(O)C1N(C=O)Cc1cc(-c2ccc(C(F)(F)F)nc2)ncc1C(=O)O
InChIInChI=1S/C23H25F3N4O6/c1-22(2,3)36-21(35)30-7-6-17(32)19(30)29(12-31)11-14-8-16(27-10-15(14)20(33)34)13-4-5-18(28-9-13)23(24,25)26/h4-5,8-10,12,17,19,32H,6-7,11H2,1-3H3,(H,33,34)
InChIKeyJMJDDHOVWVITDB-UHFFFAOYSA-N
XLogP3.15
TPSA133.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.47
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[formyl-[3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]amino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid?
The IUPAC name of 4-[[formyl-[3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]amino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid (CID 118007969) is 4-[[formyl-[3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]amino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 4-[[formyl-[3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]amino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid?
The canonical SMILES for 4-[[formyl-[3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]amino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid is CC(C)(C)OC(=O)N1CCC(O)C1N(C=O)Cc1cc(-c2ccc(C(F)(F)F)nc2)ncc1C(=O)O.
What is the InChIKey of 4-[[formyl-[3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]amino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid?
The InChIKey is JMJDDHOVWVITDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O6/c1-22(2,3)36-21(35)30-7-6-17(32)19(30)29(12-31)11-14-8-16(27-10-15(14)20(33)34)13-4-5-18(28-9-13)23(24,25)26/h4-5,8-10,12,17,19,32H,6-7,11H2,1-3H3,(H,33,34).
What are the key properties of 4-[[formyl-[3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]amino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid?
4-[[formyl-[3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]amino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid has a molecular weight of 510.47 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[formyl-[3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]amino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 118007969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).