(2S,4S)-1-[2-[[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]acetyl]-4-fluoropyrrolidine-2-carboxylic acid

C38H39F2N7O6 — CID 168678397

IUPAC(2S,4S)-1-[2-[[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]acetyl]-4-fluoropyrrolidine-2-carboxylic acid
SMILESN#Cc1ccc(COc2cccc(C3CCN(Cc4nc5cc(C(=O)NCC(=O)N6C[C@@H](F)C[C@H]6C(=O)O)ccc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIInChI=1S/C38H39F2N7O6/c39-27-16-33(38(50)51)47(19-27)36(48)18-42-37(49)25-6-7-32-31(15-25)43-34(46(32)20-28-10-13-52-28)21-45-11-8-24(9-12-45)30-2-1-3-35(44-30)53-22-26-5-4-23(17-41)14-29(26)40/h1-7,14-15,24,27-28,33H,8-13,16,18-22H2,(H,42,49)(H,50,51)/t27-,28-,33-/m0/s1
InChIKeyHKYUCURBAGQVQJ-DRVYDUGISA-N
MW727.77 g/mol
LogP3.94
Rot. Bonds12

About (2S,4S)-1-[2-[[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]acetyl]-4-fluoropyrrolidine-2-carboxylic acid

(2S,4S)-1-[2-[[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]acetyl]-4-fluoropyrrolidine-2-carboxylic acid (PubChem CID 168678397) has the molecular formula C38H39F2N7O6 and a molecular weight of 727.77 g/mol. Its IUPAC name is (2S,4S)-1-[2-[[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]acetyl]-4-fluoropyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-[2-[[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]acetyl]-4-fluoropyrrolidine-2-carboxylic acid
PubChem CID168678397
Molecular FormulaC38H39F2N7O6
Molecular Weight727.77 g/mol
Exact Mass727.29
IUPAC Name(2S,4S)-1-[2-[[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]acetyl]-4-fluoropyrrolidine-2-carboxylic acid
SMILESN#Cc1ccc(COc2cccc(C3CCN(Cc4nc5cc(C(=O)NCC(=O)N6C[C@@H](F)C[C@H]6C(=O)O)ccc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIInChI=1S/C38H39F2N7O6/c39-27-16-33(38(50)51)47(19-27)36(48)18-42-37(49)25-6-7-32-31(15-25)43-34(46(32)20-28-10-13-52-28)21-45-11-8-24(9-12-45)30-2-1-3-35(44-30)53-22-26-5-4-23(17-41)14-29(26)40/h1-7,14-15,24,27-28,33H,8-13,16,18-22H2,(H,42,49)(H,50,51)/t27-,28-,33-/m0/s1
InChIKeyHKYUCURBAGQVQJ-DRVYDUGISA-N
XLogP3.94
TPSA162.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500727.77
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (2S,4S)-1-[2-[[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]acetyl]-4-fluoropyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[2-[[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]acetyl]-4-fluoropyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-[2-[[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]acetyl]-4-fluoropyrrolidine-2-carboxylic acid (CID 168678397) is (2S,4S)-1-[2-[[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]acetyl]-4-fluoropyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-[2-[[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]acetyl]-4-fluoropyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-[2-[[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]acetyl]-4-fluoropyrrolidine-2-carboxylic acid is N#Cc1ccc(COc2cccc(C3CCN(Cc4nc5cc(C(=O)NCC(=O)N6C[C@@H](F)C[C@H]6C(=O)O)ccc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1.
What is the InChIKey of (2S,4S)-1-[2-[[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]acetyl]-4-fluoropyrrolidine-2-carboxylic acid?
The InChIKey is HKYUCURBAGQVQJ-DRVYDUGISA-N. The full InChI is InChI=1S/C38H39F2N7O6/c39-27-16-33(38(50)51)47(19-27)36(48)18-42-37(49)25-6-7-32-31(15-25)43-34(46(32)20-28-10-13-52-28)21-45-11-8-24(9-12-45)30-2-1-3-35(44-30)53-22-26-5-4-23(17-41)14-29(26)40/h1-7,14-15,24,27-28,33H,8-13,16,18-22H2,(H,42,49)(H,50,51)/t27-,28-,33-/m0/s1.
What are the key properties of (2S,4S)-1-[2-[[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]acetyl]-4-fluoropyrrolidine-2-carboxylic acid?
(2S,4S)-1-[2-[[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]acetyl]-4-fluoropyrrolidine-2-carboxylic acid has a molecular weight of 727.77 g/mol, XLogP of 3.94, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[2-[[2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]acetyl]-4-fluoropyrrolidine-2-carboxylic acid is sourced from PubChem (CID 168678397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).