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

C24H26F4N4O5 — CID 118019876

IUPACmethyl 4-[[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](C[C@H]1C(=O)NCC2=CC(=NC=C2C(=O)OC)C3=CN=C(C=C3)C(F)(F)F)F
InChIInChI=1S/C24H26F4N4O5/c1-23(2,3)37-22(35)32-12-15(25)8-18(32)20(33)31-10-14-7-17(29-11-16(14)21(34)36-4)13-5-6-19(30-9-13)24(26,27)28/h5-7,9,11,15,18H,8,10,12H2,1-4H3,(H,31,33)/t15-,18+/m1/s1
InChIKeyWDEBKGPDTMYHGL-QAPCUYQASA-N
MW526.50 g/mol
LogP2.80
Rot. Bonds8

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

methyl 4-[[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-6-[6-(trifluoromethyl)pyridin-3-yl]pyridine-3-carboxylate (PubChem CID 118019876) has the molecular formula C24H26F4N4O5 and a molecular weight of 526.50 g/mol. Its IUPAC name is methyl 4-[[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-6-[6-(trifluoromethyl)pyridin-3-yl]pyridine-3-carboxylate
PubChem CID118019876
Molecular FormulaC24H26F4N4O5
Molecular Weight526.50 g/mol
Exact Mass526.18
IUPAC Namemethyl 4-[[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](C[C@H]1C(=O)NCC2=CC(=NC=C2C(=O)OC)C3=CN=C(C=C3)C(F)(F)F)F
InChIInChI=1S/C24H26F4N4O5/c1-23(2,3)37-22(35)32-12-15(25)8-18(32)20(33)31-10-14-7-17(29-11-16(14)21(34)36-4)13-5-6-19(30-9-13)24(26,27)28/h5-7,9,11,15,18H,8,10,12H2,1-4H3,(H,31,33)/t15-,18+/m1/s1
InChIKeyWDEBKGPDTMYHGL-QAPCUYQASA-N
XLogP2.80
TPSA111.00 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms37
Complexity837

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.50
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-6-[6-(trifluoromethyl)pyridin-3-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 4-[[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-6-[6-(trifluoromethyl)pyridin-3-yl]pyridine-3-carboxylate (CID 118019876) is methyl 4-[[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-[[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-6-[6-(trifluoromethyl)pyridin-3-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 4-[[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-6-[6-(trifluoromethyl)pyridin-3-yl]pyridine-3-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](C[C@H]1C(=O)NCC2=CC(=NC=C2C(=O)OC)C3=CN=C(C=C3)C(F)(F)F)F.
What is the InChIKey of methyl 4-[[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-6-[6-(trifluoromethyl)pyridin-3-yl]pyridine-3-carboxylate?
The InChIKey is WDEBKGPDTMYHGL-QAPCUYQASA-N. The full InChI is InChI=1S/C24H26F4N4O5/c1-23(2,3)37-22(35)32-12-15(25)8-18(32)20(33)31-10-14-7-17(29-11-16(14)21(34)36-4)13-5-6-19(30-9-13)24(26,27)28/h5-7,9,11,15,18H,8,10,12H2,1-4H3,(H,31,33)/t15-,18+/m1/s1.
What are the key properties of methyl 4-[[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-6-[6-(trifluoromethyl)pyridin-3-yl]pyridine-3-carboxylate?
methyl 4-[[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-6-[6-(trifluoromethyl)pyridin-3-yl]pyridine-3-carboxylate has a molecular weight of 526.50 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-6-[6-(trifluoromethyl)pyridin-3-yl]pyridine-3-carboxylate is sourced from PubChem (CID 118019876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).