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

C24H26F4N4O5 — CID 118019859

IUPACmethyl 6-[[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(CNC(=O)[C@@H]2C[C@@H](F)CN2C(=O)OC(C)(C)C)cc1-c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C24H26F4N4O5/c1-23(2,3)37-22(35)32-12-14(25)7-18(32)20(33)31-10-15-8-16(17(11-29-15)21(34)36-4)13-5-6-19(30-9-13)24(26,27)28/h5-6,8-9,11,14,18H,7,10,12H2,1-4H3,(H,31,33)/t14-,18+/m1/s1
InChIKeyDNRFRWPDHJAJLT-KDOFPFPSSA-N
MW526.49 g/mol
LogP3.91
Rot. Bonds5

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

methyl 6-[[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate (PubChem CID 118019859) has the molecular formula C24H26F4N4O5 and a molecular weight of 526.49 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-(trifluoromethyl)-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-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate
PubChem CID118019859
Molecular FormulaC24H26F4N4O5
Molecular Weight526.49 g/mol
Exact Mass526.18
IUPAC Namemethyl 6-[[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(CNC(=O)[C@@H]2C[C@@H](F)CN2C(=O)OC(C)(C)C)cc1-c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C24H26F4N4O5/c1-23(2,3)37-22(35)32-12-14(25)7-18(32)20(33)31-10-15-8-16(17(11-29-15)21(34)36-4)13-5-6-19(30-9-13)24(26,27)28/h5-6,8-9,11,14,18H,7,10,12H2,1-4H3,(H,31,33)/t14-,18+/m1/s1
InChIKeyDNRFRWPDHJAJLT-KDOFPFPSSA-N
XLogP3.91
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.49
LogP ≤ 53.91
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-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate with MolForge

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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-(trifluoromethyl)-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-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate (CID 118019859) is methyl 6-[[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-4-[6-(trifluoromethyl)-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-(trifluoromethyl)-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-(trifluoromethyl)-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(C(F)(F)F)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-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate?
The InChIKey is DNRFRWPDHJAJLT-KDOFPFPSSA-N. The full InChI is InChI=1S/C24H26F4N4O5/c1-23(2,3)37-22(35)32-12-14(25)7-18(32)20(33)31-10-15-8-16(17(11-29-15)21(34)36-4)13-5-6-19(30-9-13)24(26,27)28/h5-6,8-9,11,14,18H,7,10,12H2,1-4H3,(H,31,33)/t14-,18+/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-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate?
methyl 6-[[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate has a molecular weight of 526.49 g/mol, XLogP of 3.91, 5 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-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate is sourced from PubChem (CID 118019859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).