6-[[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-formylamino]methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid

C23H24F4N4O5 — CID 122439608

IUPAC6-[[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-formylamino]methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1N(C=O)Cc1cc(-c2ccc(C(F)(F)F)nc2)c(C(=O)O)cn1
InChIInChI=1S/C23H24F4N4O5/c1-22(2,3)36-21(35)31-10-14(24)6-19(31)30(12-32)11-15-7-16(17(9-28-15)20(33)34)13-4-5-18(29-8-13)23(25,26)27/h4-5,7-9,12,14,19H,6,10-11H2,1-3H3,(H,33,34)/t14-,19+/m1/s1
InChIKeyZVDQLJVRHQIKKD-KUHUBIRLSA-N
MW512.46 g/mol
LogP4.12
Rot. Bonds6

About 6-[[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-formylamino]methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid

6-[[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-formylamino]methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid (PubChem CID 122439608) has the molecular formula C23H24F4N4O5 and a molecular weight of 512.46 g/mol. Its IUPAC name is 6-[[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-formylamino]methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-formylamino]methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid
PubChem CID122439608
Molecular FormulaC23H24F4N4O5
Molecular Weight512.46 g/mol
Exact Mass512.17
IUPAC Name6-[[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-formylamino]methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1N(C=O)Cc1cc(-c2ccc(C(F)(F)F)nc2)c(C(=O)O)cn1
InChIInChI=1S/C23H24F4N4O5/c1-22(2,3)36-21(35)31-10-14(24)6-19(31)30(12-32)11-15-7-16(17(9-28-15)20(33)34)13-4-5-18(29-8-13)23(25,26)27/h4-5,7-9,12,14,19H,6,10-11H2,1-3H3,(H,33,34)/t14-,19+/m1/s1
InChIKeyZVDQLJVRHQIKKD-KUHUBIRLSA-N
XLogP4.12
TPSA112.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.46
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-formylamino]methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-formylamino]methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid (CID 122439608) is 6-[[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-formylamino]methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-formylamino]methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-formylamino]methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid is CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1N(C=O)Cc1cc(-c2ccc(C(F)(F)F)nc2)c(C(=O)O)cn1.
What is the InChIKey of 6-[[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-formylamino]methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid?
The InChIKey is ZVDQLJVRHQIKKD-KUHUBIRLSA-N. The full InChI is InChI=1S/C23H24F4N4O5/c1-22(2,3)36-21(35)31-10-14(24)6-19(31)30(12-32)11-15-7-16(17(9-28-15)20(33)34)13-4-5-18(29-8-13)23(25,26)27/h4-5,7-9,12,14,19H,6,10-11H2,1-3H3,(H,33,34)/t14-,19+/m1/s1.
What are the key properties of 6-[[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-formylamino]methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid?
6-[[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-formylamino]methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid has a molecular weight of 512.46 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-formylamino]methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 122439608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).