tert-butyl (2S,4S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-phenoxypyrrolidine-1-carboxylate

C37H37F3N4O5 — CID 90162440

IUPACtert-butyl (2S,4S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-phenoxypyrrolidine-1-carboxylate
SMILESCNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@@H]2C[C@H](Oc3ccccc3)CN2C(=O)OC(C)(C)C)ccc1F
InChIInChI=1S/C37H37F3N4O5/c1-37(2,3)49-36(47)44-21-27(48-26-9-6-5-7-10-26)20-32(44)35(46)43-31(17-22-15-24(38)19-25(39)16-22)33-28(11-8-14-42-33)23-12-13-30(40)29(18-23)34(45)41-4/h5-16,18-19,27,31-32H,17,20-21H2,1-4H3,(H,41,45)(H,43,46)/t27-,31-,32-/m0/s1
InChIKeyBKTJXRYZTWQNDY-GFLPGQDNSA-N
MW674.72 g/mol
LogP6.38
Rot. Bonds9

About tert-butyl (2S,4S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-phenoxypyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-phenoxypyrrolidine-1-carboxylate (PubChem CID 90162440) has the molecular formula C37H37F3N4O5 and a molecular weight of 674.72 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-phenoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-phenoxypyrrolidine-1-carboxylate
PubChem CID90162440
Molecular FormulaC37H37F3N4O5
Molecular Weight674.72 g/mol
Exact Mass674.27
IUPAC Nametert-butyl (2S,4S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-phenoxypyrrolidine-1-carboxylate
SMILESCNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@@H]2C[C@H](Oc3ccccc3)CN2C(=O)OC(C)(C)C)ccc1F
InChIInChI=1S/C37H37F3N4O5/c1-37(2,3)49-36(47)44-21-27(48-26-9-6-5-7-10-26)20-32(44)35(46)43-31(17-22-15-24(38)19-25(39)16-22)33-28(11-8-14-42-33)23-12-13-30(40)29(18-23)34(45)41-4/h5-16,18-19,27,31-32H,17,20-21H2,1-4H3,(H,41,45)(H,43,46)/t27-,31-,32-/m0/s1
InChIKeyBKTJXRYZTWQNDY-GFLPGQDNSA-N
XLogP6.38
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.72
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S,4S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-phenoxypyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-phenoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-phenoxypyrrolidine-1-carboxylate (CID 90162440) is tert-butyl (2S,4S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-phenoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-phenoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-phenoxypyrrolidine-1-carboxylate is CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@@H]2C[C@H](Oc3ccccc3)CN2C(=O)OC(C)(C)C)ccc1F.
What is the InChIKey of tert-butyl (2S,4S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-phenoxypyrrolidine-1-carboxylate?
The InChIKey is BKTJXRYZTWQNDY-GFLPGQDNSA-N. The full InChI is InChI=1S/C37H37F3N4O5/c1-37(2,3)49-36(47)44-21-27(48-26-9-6-5-7-10-26)20-32(44)35(46)43-31(17-22-15-24(38)19-25(39)16-22)33-28(11-8-14-42-33)23-12-13-30(40)29(18-23)34(45)41-4/h5-16,18-19,27,31-32H,17,20-21H2,1-4H3,(H,41,45)(H,43,46)/t27-,31-,32-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-phenoxypyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-phenoxypyrrolidine-1-carboxylate has a molecular weight of 674.72 g/mol, XLogP of 6.38, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-phenoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 90162440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).