(3S)-2-[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]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid

C39H42ClFN6O6 — CID 168678412

IUPAC(3S)-2-[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]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
SMILESO=C(NCC(=O)N1C2CCC(C2)[C@H]1C(=O)O)c1ccc2c(c1)nc(CN1CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2C[C@@H]1CCO1
InChIInChI=1S/C39H42ClFN6O6/c40-27-7-4-26(30(41)18-27)22-53-35-3-1-2-31(44-35)23-10-13-45(14-11-23)21-34-43-32-17-25(6-9-33(32)46(34)20-29-12-15-52-29)38(49)42-19-36(48)47-28-8-5-24(16-28)37(47)39(50)51/h1-4,6-7,9,17-18,23-24,28-29,37H,5,8,10-16,19-22H2,(H,42,49)(H,50,51)/t24?,28?,29-,37-/m0/s1
InChIKeyVRLUFBVAMLIMSG-YYHRYKHFSA-N
MW745.25 g/mol
LogP5.17
Rot. Bonds12

About (3S)-2-[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]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid

(3S)-2-[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]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid (PubChem CID 168678412) has the molecular formula C39H42ClFN6O6 and a molecular weight of 745.25 g/mol. Its IUPAC name is (3S)-2-[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]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[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]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
PubChem CID168678412
Molecular FormulaC39H42ClFN6O6
Molecular Weight745.25 g/mol
Exact Mass744.28
IUPAC Name(3S)-2-[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]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
SMILESO=C(NCC(=O)N1C2CCC(C2)[C@H]1C(=O)O)c1ccc2c(c1)nc(CN1CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2C[C@@H]1CCO1
InChIInChI=1S/C39H42ClFN6O6/c40-27-7-4-26(30(41)18-27)22-53-35-3-1-2-31(44-35)23-10-13-45(14-11-23)21-34-43-32-17-25(6-9-33(32)46(34)20-29-12-15-52-29)38(49)42-19-36(48)47-28-8-5-24(16-28)37(47)39(50)51/h1-4,6-7,9,17-18,23-24,28-29,37H,5,8,10-16,19-22H2,(H,42,49)(H,50,51)/t24?,28?,29-,37-/m0/s1
InChIKeyVRLUFBVAMLIMSG-YYHRYKHFSA-N
XLogP5.17
TPSA139.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.25
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3S)-2-[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]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[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]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid?
The IUPAC name of (3S)-2-[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]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid (CID 168678412) is (3S)-2-[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]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid.
What is the SMILES notation for (3S)-2-[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]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid?
The canonical SMILES for (3S)-2-[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]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid is O=C(NCC(=O)N1C2CCC(C2)[C@H]1C(=O)O)c1ccc2c(c1)nc(CN1CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2C[C@@H]1CCO1.
What is the InChIKey of (3S)-2-[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]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid?
The InChIKey is VRLUFBVAMLIMSG-YYHRYKHFSA-N. The full InChI is InChI=1S/C39H42ClFN6O6/c40-27-7-4-26(30(41)18-27)22-53-35-3-1-2-31(44-35)23-10-13-45(14-11-23)21-34-43-32-17-25(6-9-33(32)46(34)20-29-12-15-52-29)38(49)42-19-36(48)47-28-8-5-24(16-28)37(47)39(50)51/h1-4,6-7,9,17-18,23-24,28-29,37H,5,8,10-16,19-22H2,(H,42,49)(H,50,51)/t24?,28?,29-,37-/m0/s1.
What are the key properties of (3S)-2-[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]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid?
(3S)-2-[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]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid has a molecular weight of 745.25 g/mol, XLogP of 5.17, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[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]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid is sourced from PubChem (CID 168678412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).