(3S)-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]pyrrolidine-3-carboxylic acid

C37H40ClFN6O6 — CID 168678407

IUPAC(3S)-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]pyrrolidine-3-carboxylic acid
SMILESO=C(NCC(=O)N1CC[C@H](C(=O)O)C1)c1ccc2c(c1)nc(CN1CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2C[C@@H]1CCO1
InChIInChI=1S/C37H40ClFN6O6/c38-27-6-4-26(29(39)17-27)22-51-34-3-1-2-30(42-34)23-8-12-43(13-9-23)21-33-41-31-16-24(5-7-32(31)45(33)20-28-11-15-50-28)36(47)40-18-35(46)44-14-10-25(19-44)37(48)49/h1-7,16-17,23,25,28H,8-15,18-22H2,(H,40,47)(H,48,49)/t25-,28-/m0/s1
InChIKeyKPKQRQKBNLXHMP-LSYYVWMOSA-N
MW719.21 g/mol
LogP4.63
Rot. Bonds12

About (3S)-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]pyrrolidine-3-carboxylic acid

(3S)-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]pyrrolidine-3-carboxylic acid (PubChem CID 168678407) has the molecular formula C37H40ClFN6O6 and a molecular weight of 719.21 g/mol. Its IUPAC name is (3S)-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]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-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]pyrrolidine-3-carboxylic acid
PubChem CID168678407
Molecular FormulaC37H40ClFN6O6
Molecular Weight719.21 g/mol
Exact Mass718.27
IUPAC Name(3S)-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]pyrrolidine-3-carboxylic acid
SMILESO=C(NCC(=O)N1CC[C@H](C(=O)O)C1)c1ccc2c(c1)nc(CN1CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2C[C@@H]1CCO1
InChIInChI=1S/C37H40ClFN6O6/c38-27-6-4-26(29(39)17-27)22-51-34-3-1-2-30(42-34)23-8-12-43(13-9-23)21-33-41-31-16-24(5-7-32(31)45(33)20-28-11-15-50-28)36(47)40-18-35(46)44-14-10-25(19-44)37(48)49/h1-7,16-17,23,25,28H,8-15,18-22H2,(H,40,47)(H,48,49)/t25-,28-/m0/s1
InChIKeyKPKQRQKBNLXHMP-LSYYVWMOSA-N
XLogP4.63
TPSA139.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500719.21
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3S)-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]pyrrolidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-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]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-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]pyrrolidine-3-carboxylic acid (CID 168678407) is (3S)-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]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-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]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-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]pyrrolidine-3-carboxylic acid is O=C(NCC(=O)N1CC[C@H](C(=O)O)C1)c1ccc2c(c1)nc(CN1CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2C[C@@H]1CCO1.
What is the InChIKey of (3S)-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]pyrrolidine-3-carboxylic acid?
The InChIKey is KPKQRQKBNLXHMP-LSYYVWMOSA-N. The full InChI is InChI=1S/C37H40ClFN6O6/c38-27-6-4-26(29(39)17-27)22-51-34-3-1-2-30(42-34)23-8-12-43(13-9-23)21-33-41-31-16-24(5-7-32(31)45(33)20-28-11-15-50-28)36(47)40-18-35(46)44-14-10-25(19-44)37(48)49/h1-7,16-17,23,25,28H,8-15,18-22H2,(H,40,47)(H,48,49)/t25-,28-/m0/s1.
What are the key properties of (3S)-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]pyrrolidine-3-carboxylic acid?
(3S)-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]pyrrolidine-3-carboxylic acid has a molecular weight of 719.21 g/mol, XLogP of 4.63, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-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]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 168678407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).