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

C24H26F4N4O5 — CID 122439605

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACmethyl 4-[[[(2R,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-formylamino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(-c2ccc(C(F)(F)F)nc2)cc1CN(C=O)[C@H]1C[C@H](F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H26F4N4O5/c1-23(2,3)37-22(35)32-12-16(25)8-20(32)31(13-33)11-15-7-18(29-10-17(15)21(34)36-4)14-5-6-19(30-9-14)24(26,27)28/h5-7,9-10,13,16,20H,8,11-12H2,1-4H3/t16-,20+/m0/s1
InChIKeyWROUGQVOGXWQPT-OXJNMPFZSA-N
MW526.49 g/mol
LogP4.21
Rot. Bonds6

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

Methyl 4-[[[(2R,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-formylamino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate (PubChem CID 122439605) has the molecular formula C24H26F4N4O5 and a molecular weight of 526.49 g/mol. Its IUPAC name is methyl 4-[[[(2R,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-formylamino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate.

Molecular Properties

Compound NameMethyl 4-[[[(2R,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-formylamino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate
PubChem CID122439605
Molecular FormulaC24H26F4N4O5
Molecular Weight526.49 g/mol
Exact Mass526.18
IUPAC Namemethyl 4-[[[(2R,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-formylamino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(-c2ccc(C(F)(F)F)nc2)cc1CN(C=O)[C@H]1C[C@H](F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H26F4N4O5/c1-23(2,3)37-22(35)32-12-16(25)8-20(32)31(13-33)11-15-7-18(29-10-17(15)21(34)36-4)14-5-6-19(30-9-14)24(26,27)28/h5-7,9-10,13,16,20H,8,11-12H2,1-4H3/t16-,20+/m0/s1
InChIKeyWROUGQVOGXWQPT-OXJNMPFZSA-N
XLogP4.21
TPSA101.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.49
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze Methyl 4-[[[(2R,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-formylamino]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-[[[(2R,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-formylamino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate?
The IUPAC name of Methyl 4-[[[(2R,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-formylamino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate (CID 122439605) is methyl 4-[[[(2R,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-formylamino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate.
What is the SMILES notation for Methyl 4-[[[(2R,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-formylamino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate?
The canonical SMILES for Methyl 4-[[[(2R,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-formylamino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate is COC(=O)c1cnc(-c2ccc(C(F)(F)F)nc2)cc1CN(C=O)[C@H]1C[C@H](F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of Methyl 4-[[[(2R,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-formylamino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate?
The InChIKey is WROUGQVOGXWQPT-OXJNMPFZSA-N. The full InChI is InChI=1S/C24H26F4N4O5/c1-23(2,3)37-22(35)32-12-16(25)8-20(32)31(13-33)11-15-7-18(29-10-17(15)21(34)36-4)14-5-6-19(30-9-14)24(26,27)28/h5-7,9-10,13,16,20H,8,11-12H2,1-4H3/t16-,20+/m0/s1.
What are the key properties of Methyl 4-[[[(2R,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-formylamino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate?
Methyl 4-[[[(2R,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-formylamino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate has a molecular weight of 526.49 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 4-[[[(2R,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-formylamino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate is sourced from PubChem (CID 122439605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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