tert-butyl (3R)-3-[2-[[(2S,6R)-4-(8-cyano-1,7-naphthyridin-5-yl)-6-(trifluoromethyl)morpholin-2-yl]amino]-2-oxoethyl]-3-fluoropyrrolidine-1-carboxylate

C25H28F4N6O4 — CID 156694911

IUPACtert-butyl (3R)-3-[2-[[(2S,6R)-4-(8-cyano-1,7-naphthyridin-5-yl)-6-(trifluoromethyl)morpholin-2-yl]amino]-2-oxoethyl]-3-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@](F)(CC(=O)N[C@@H]2CN(c3cnc(C#N)c4ncccc34)C[C@H](C(F)(F)F)O2)C1
InChIInChI=1S/C25H28F4N6O4/c1-23(2,3)39-22(37)34-8-6-24(26,14-34)9-19(36)33-20-13-35(12-18(38-20)25(27,28)29)17-11-32-16(10-30)21-15(17)5-4-7-31-21/h4-5,7,11,18,20H,6,8-9,12-14H2,1-3H3,(H,33,36)/t18-,20+,24-/m1/s1
InChIKeyDLZMGTUJMBHJEK-LJFZDNNRSA-N
MW552.53 g/mol
LogP3.45
Rot. Bonds4

About tert-butyl (3R)-3-[2-[[(2S,6R)-4-(8-cyano-1,7-naphthyridin-5-yl)-6-(trifluoromethyl)morpholin-2-yl]amino]-2-oxoethyl]-3-fluoropyrrolidine-1-carboxylate

tert-butyl (3R)-3-[2-[[(2S,6R)-4-(8-cyano-1,7-naphthyridin-5-yl)-6-(trifluoromethyl)morpholin-2-yl]amino]-2-oxoethyl]-3-fluoropyrrolidine-1-carboxylate (PubChem CID 156694911) has the molecular formula C25H28F4N6O4 and a molecular weight of 552.53 g/mol. Its IUPAC name is tert-butyl (3R)-3-[2-[[(2S,6R)-4-(8-cyano-1,7-naphthyridin-5-yl)-6-(trifluoromethyl)morpholin-2-yl]amino]-2-oxoethyl]-3-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[2-[[(2S,6R)-4-(8-cyano-1,7-naphthyridin-5-yl)-6-(trifluoromethyl)morpholin-2-yl]amino]-2-oxoethyl]-3-fluoropyrrolidine-1-carboxylate
PubChem CID156694911
Molecular FormulaC25H28F4N6O4
Molecular Weight552.53 g/mol
Exact Mass552.21
IUPAC Nametert-butyl (3R)-3-[2-[[(2S,6R)-4-(8-cyano-1,7-naphthyridin-5-yl)-6-(trifluoromethyl)morpholin-2-yl]amino]-2-oxoethyl]-3-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@](F)(CC(=O)N[C@@H]2CN(c3cnc(C#N)c4ncccc34)C[C@H](C(F)(F)F)O2)C1
InChIInChI=1S/C25H28F4N6O4/c1-23(2,3)39-22(37)34-8-6-24(26,14-34)9-19(36)33-20-13-35(12-18(38-20)25(27,28)29)17-11-32-16(10-30)21-15(17)5-4-7-31-21/h4-5,7,11,18,20H,6,8-9,12-14H2,1-3H3,(H,33,36)/t18-,20+,24-/m1/s1
InChIKeyDLZMGTUJMBHJEK-LJFZDNNRSA-N
XLogP3.45
TPSA120.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.53
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl (3R)-3-[2-[[(2S,6R)-4-(8-cyano-1,7-naphthyridin-5-yl)-6-(trifluoromethyl)morpholin-2-yl]amino]-2-oxoethyl]-3-fluoropyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[2-[[(2S,6R)-4-(8-cyano-1,7-naphthyridin-5-yl)-6-(trifluoromethyl)morpholin-2-yl]amino]-2-oxoethyl]-3-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[2-[[(2S,6R)-4-(8-cyano-1,7-naphthyridin-5-yl)-6-(trifluoromethyl)morpholin-2-yl]amino]-2-oxoethyl]-3-fluoropyrrolidine-1-carboxylate (CID 156694911) is tert-butyl (3R)-3-[2-[[(2S,6R)-4-(8-cyano-1,7-naphthyridin-5-yl)-6-(trifluoromethyl)morpholin-2-yl]amino]-2-oxoethyl]-3-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[2-[[(2S,6R)-4-(8-cyano-1,7-naphthyridin-5-yl)-6-(trifluoromethyl)morpholin-2-yl]amino]-2-oxoethyl]-3-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[2-[[(2S,6R)-4-(8-cyano-1,7-naphthyridin-5-yl)-6-(trifluoromethyl)morpholin-2-yl]amino]-2-oxoethyl]-3-fluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@](F)(CC(=O)N[C@@H]2CN(c3cnc(C#N)c4ncccc34)C[C@H](C(F)(F)F)O2)C1.
What is the InChIKey of tert-butyl (3R)-3-[2-[[(2S,6R)-4-(8-cyano-1,7-naphthyridin-5-yl)-6-(trifluoromethyl)morpholin-2-yl]amino]-2-oxoethyl]-3-fluoropyrrolidine-1-carboxylate?
The InChIKey is DLZMGTUJMBHJEK-LJFZDNNRSA-N. The full InChI is InChI=1S/C25H28F4N6O4/c1-23(2,3)39-22(37)34-8-6-24(26,14-34)9-19(36)33-20-13-35(12-18(38-20)25(27,28)29)17-11-32-16(10-30)21-15(17)5-4-7-31-21/h4-5,7,11,18,20H,6,8-9,12-14H2,1-3H3,(H,33,36)/t18-,20+,24-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[2-[[(2S,6R)-4-(8-cyano-1,7-naphthyridin-5-yl)-6-(trifluoromethyl)morpholin-2-yl]amino]-2-oxoethyl]-3-fluoropyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[2-[[(2S,6R)-4-(8-cyano-1,7-naphthyridin-5-yl)-6-(trifluoromethyl)morpholin-2-yl]amino]-2-oxoethyl]-3-fluoropyrrolidine-1-carboxylate has a molecular weight of 552.53 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[2-[[(2S,6R)-4-(8-cyano-1,7-naphthyridin-5-yl)-6-(trifluoromethyl)morpholin-2-yl]amino]-2-oxoethyl]-3-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 156694911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).