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

C37H38ClF3N6O6 — CID 168678415

IUPAC(2S)-1-[2-[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]acetyl]-4,4-difluoropyrrolidine-2-carboxylic acid
SMILESO=C(NCC(=O)N1CC(F)(F)C[C@H]1C(=O)O)c1ccc2c(c1)nc(CN1CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2C[C@@H]1CCO1
InChIInChI=1S/C37H38ClF3N6O6/c38-25-6-4-24(27(39)15-25)20-53-33-3-1-2-28(44-33)22-8-11-45(12-9-22)19-32-43-29-14-23(5-7-30(29)46(32)18-26-10-13-52-26)35(49)42-17-34(48)47-21-37(40,41)16-31(47)36(50)51/h1-7,14-15,22,26,31H,8-13,16-21H2,(H,42,49)(H,50,51)/t26-,31-/m0/s1
InChIKeyIKGGVLZAAUYQLN-HVNZXBJASA-N
MW755.19 g/mol
LogP5.02
Rot. Bonds12

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

(2S)-1-[2-[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]acetyl]-4,4-difluoropyrrolidine-2-carboxylic acid (PubChem CID 168678415) has the molecular formula C37H38ClF3N6O6 and a molecular weight of 755.19 g/mol. Its IUPAC name is (2S)-1-[2-[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]acetyl]-4,4-difluoropyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]acetyl]-4,4-difluoropyrrolidine-2-carboxylic acid
PubChem CID168678415
Molecular FormulaC37H38ClF3N6O6
Molecular Weight755.19 g/mol
Exact Mass754.25
IUPAC Name(2S)-1-[2-[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]acetyl]-4,4-difluoropyrrolidine-2-carboxylic acid
SMILESO=C(NCC(=O)N1CC(F)(F)C[C@H]1C(=O)O)c1ccc2c(c1)nc(CN1CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2C[C@@H]1CCO1
InChIInChI=1S/C37H38ClF3N6O6/c38-25-6-4-24(27(39)15-25)20-53-33-3-1-2-28(44-33)22-8-11-45(12-9-22)19-32-43-29-14-23(5-7-30(29)46(32)18-26-10-13-52-26)35(49)42-17-34(48)47-21-37(40,41)16-31(47)36(50)51/h1-7,14-15,22,26,31H,8-13,16-21H2,(H,42,49)(H,50,51)/t26-,31-/m0/s1
InChIKeyIKGGVLZAAUYQLN-HVNZXBJASA-N
XLogP5.02
TPSA139.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.19
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]acetyl]-4,4-difluoropyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]acetyl]-4,4-difluoropyrrolidine-2-carboxylic acid (CID 168678415) is (2S)-1-[2-[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]acetyl]-4,4-difluoropyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]acetyl]-4,4-difluoropyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]acetyl]-4,4-difluoropyrrolidine-2-carboxylic acid is O=C(NCC(=O)N1CC(F)(F)C[C@H]1C(=O)O)c1ccc2c(c1)nc(CN1CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2C[C@@H]1CCO1.
What is the InChIKey of (2S)-1-[2-[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]acetyl]-4,4-difluoropyrrolidine-2-carboxylic acid?
The InChIKey is IKGGVLZAAUYQLN-HVNZXBJASA-N. The full InChI is InChI=1S/C37H38ClF3N6O6/c38-25-6-4-24(27(39)15-25)20-53-33-3-1-2-28(44-33)22-8-11-45(12-9-22)19-32-43-29-14-23(5-7-30(29)46(32)18-26-10-13-52-26)35(49)42-17-34(48)47-21-37(40,41)16-31(47)36(50)51/h1-7,14-15,22,26,31H,8-13,16-21H2,(H,42,49)(H,50,51)/t26-,31-/m0/s1.
What are the key properties of (2S)-1-[2-[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]acetyl]-4,4-difluoropyrrolidine-2-carboxylic acid?
(2S)-1-[2-[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]acetyl]-4,4-difluoropyrrolidine-2-carboxylic acid has a molecular weight of 755.19 g/mol, XLogP of 5.02, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]acetyl]-4,4-difluoropyrrolidine-2-carboxylic acid is sourced from PubChem (CID 168678415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).