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

C24H28F2N4O5 — CID 122462623

IUPACmethyl 6-[[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-4-[6-(fluoromethyl)-3-pyridinyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(CNC(=O)[C@@H]2C[C@@H](F)CN2C(=O)OC(C)(C)C)cc1-c1ccc(CF)nc1
InChIInChI=1S/C24H28F2N4O5/c1-24(2,3)35-23(33)30-13-15(26)7-20(30)21(31)29-11-17-8-18(19(12-28-17)22(32)34-4)14-5-6-16(9-25)27-10-14/h5-6,8,10,12,15,20H,7,9,11,13H2,1-4H3,(H,29,31)/t15-,20+/m1/s1
InChIKeyLALYRRKLLURVKV-QRWLVFNGSA-N
MW490.51 g/mol
LogP3.36
Rot. Bonds6

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

methyl 6-[[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-4-[6-(fluoromethyl)-3-pyridinyl]pyridine-3-carboxylate (PubChem CID 122462623) has the molecular formula C24H28F2N4O5 and a molecular weight of 490.51 g/mol. Its IUPAC name is methyl 6-[[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-4-[6-(fluoromethyl)-3-pyridinyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-4-[6-(fluoromethyl)-3-pyridinyl]pyridine-3-carboxylate
PubChem CID122462623
Molecular FormulaC24H28F2N4O5
Molecular Weight490.51 g/mol
Exact Mass490.20
IUPAC Namemethyl 6-[[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-4-[6-(fluoromethyl)-3-pyridinyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(CNC(=O)[C@@H]2C[C@@H](F)CN2C(=O)OC(C)(C)C)cc1-c1ccc(CF)nc1
InChIInChI=1S/C24H28F2N4O5/c1-24(2,3)35-23(33)30-13-15(26)7-20(30)21(31)29-11-17-8-18(19(12-28-17)22(32)34-4)14-5-6-16(9-25)27-10-14/h5-6,8,10,12,15,20H,7,9,11,13H2,1-4H3,(H,29,31)/t15-,20+/m1/s1
InChIKeyLALYRRKLLURVKV-QRWLVFNGSA-N
XLogP3.36
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.51
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 4-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]benzoate
CID 164627838
methyl 4'-(phenethylcarbamoyl)-[2,2'-bipyridine]-4-carboxylate (N4)
CID 121595845
Ethyl (9aS)-5-oxo-4-[4-({[(1S)-1-(4-pyridinyl)ethyl]amino}carbonyl)phenyl]-2-{2-[4-(trifluoromethyl)phenyl]ethyl}-7,8,9,9a-tetrahydro-5H-pyrido[2,3-a]pyrrolizine-3-carboxylate
CID 44532691
6-(4-((S)-1-((S)-6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl)ethyl)phenyl)nicotinamide
CID 58109674
(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1'-methyl-3-oxospiro[furo[3,4-c]pyridine-1,4'-piperidine]-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 124184900
methyl 2-[4-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]-2-pyridinyl]pyridine-4-carboxylate;hydrochloride
CID 76321186
2-[4-[2-[Hexyl(methyl)amino]ethylcarbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid
CID 155518256
Butyl 4-[[2-oxo-2-(pyridin-2-ylmethylamino)acetyl]amino]benzoate
CID 3698876
6-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-[(1R)-1-[5-(trifluoromethyl)pyridin-2-yl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide
CID 89733859
8-N-[(1R)-1-phenylpropyl]-6-N-[(1R)-1-[5-(trifluoromethyl)pyridin-3-yl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6,8-dicarboxamide
CID 89733886
3,3-dimethyl-6-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-[(1R)-1-[6-(trifluoromethyl)pyridin-3-yl]propyl]-1,4-dihydropyrrolo[2,1-c][1,4]oxazine-8-carboxamide
CID 89733948
6-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]pyridine-3-carboxylic acid
CID 118282432

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-4-[6-(fluoromethyl)-3-pyridinyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-4-[6-(fluoromethyl)-3-pyridinyl]pyridine-3-carboxylate (CID 122462623) is methyl 6-[[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-4-[6-(fluoromethyl)-3-pyridinyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-4-[6-(fluoromethyl)-3-pyridinyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-4-[6-(fluoromethyl)-3-pyridinyl]pyridine-3-carboxylate is COC(=O)c1cnc(CNC(=O)[C@@H]2C[C@@H](F)CN2C(=O)OC(C)(C)C)cc1-c1ccc(CF)nc1.
What is the InChIKey of methyl 6-[[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-4-[6-(fluoromethyl)-3-pyridinyl]pyridine-3-carboxylate?
The InChIKey is LALYRRKLLURVKV-QRWLVFNGSA-N. The full InChI is InChI=1S/C24H28F2N4O5/c1-24(2,3)35-23(33)30-13-15(26)7-20(30)21(31)29-11-17-8-18(19(12-28-17)22(32)34-4)14-5-6-16(9-25)27-10-14/h5-6,8,10,12,15,20H,7,9,11,13H2,1-4H3,(H,29,31)/t15-,20+/m1/s1.
What are the key properties of methyl 6-[[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-4-[6-(fluoromethyl)-3-pyridinyl]pyridine-3-carboxylate?
methyl 6-[[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-4-[6-(fluoromethyl)-3-pyridinyl]pyridine-3-carboxylate has a molecular weight of 490.51 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-4-[6-(fluoromethyl)-3-pyridinyl]pyridine-3-carboxylate is sourced from PubChem (CID 122462623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).