2-[(3aS,6aR)-5-[1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]acetic acid

C27H31FN4O3 — CID 71110532

IUPAC2-[(3aS,6aR)-5-[1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]acetic acid
SMILESO=C(O)CC1C[C@@H]2CC(OC3CCN(c4ccc(-c5nc6ccc(F)cc6[nH]5)cn4)CC3)C[C@@H]2C1
InChIInChI=1S/C27H31FN4O3/c28-20-2-3-23-24(14-20)31-27(30-23)17-1-4-25(29-15-17)32-7-5-21(6-8-32)35-22-12-18-9-16(11-26(33)34)10-19(18)13-22/h1-4,14-16,18-19,21-22H,5-13H2,(H,30,31)(H,33,34)/t16?,18-,19+,22?
InChIKeyVIWIFRZXIOFLIT-BHWSWFIUSA-N
MW478.57 g/mol
LogP5.03
Rot. Bonds6

About 2-[(3aS,6aR)-5-[1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]acetic acid

2-[(3aS,6aR)-5-[1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]acetic acid (PubChem CID 71110532) has the molecular formula C27H31FN4O3 and a molecular weight of 478.57 g/mol. Its IUPAC name is 2-[(3aS,6aR)-5-[1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(3aS,6aR)-5-[1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]acetic acid
PubChem CID71110532
Molecular FormulaC27H31FN4O3
Molecular Weight478.57 g/mol
Exact Mass478.24
IUPAC Name2-[(3aS,6aR)-5-[1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]acetic acid
SMILESO=C(O)CC1C[C@@H]2CC(OC3CCN(c4ccc(-c5nc6ccc(F)cc6[nH]5)cn4)CC3)C[C@@H]2C1
InChIInChI=1S/C27H31FN4O3/c28-20-2-3-23-24(14-20)31-27(30-23)17-1-4-25(29-15-17)32-7-5-21(6-8-32)35-22-12-18-9-16(11-26(33)34)10-19(18)13-22/h1-4,14-16,18-19,21-22H,5-13H2,(H,30,31)(H,33,34)/t16?,18-,19+,22?
InChIKeyVIWIFRZXIOFLIT-BHWSWFIUSA-N
XLogP5.03
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.57
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(3aS,6aR)-5-[1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aR)-5-[1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]acetic acid?
The IUPAC name of 2-[(3aS,6aR)-5-[1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]acetic acid (CID 71110532) is 2-[(3aS,6aR)-5-[1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]acetic acid.
What is the SMILES notation for 2-[(3aS,6aR)-5-[1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]acetic acid?
The canonical SMILES for 2-[(3aS,6aR)-5-[1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]acetic acid is O=C(O)CC1C[C@@H]2CC(OC3CCN(c4ccc(-c5nc6ccc(F)cc6[nH]5)cn4)CC3)C[C@@H]2C1.
What is the InChIKey of 2-[(3aS,6aR)-5-[1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]acetic acid?
The InChIKey is VIWIFRZXIOFLIT-BHWSWFIUSA-N. The full InChI is InChI=1S/C27H31FN4O3/c28-20-2-3-23-24(14-20)31-27(30-23)17-1-4-25(29-15-17)32-7-5-21(6-8-32)35-22-12-18-9-16(11-26(33)34)10-19(18)13-22/h1-4,14-16,18-19,21-22H,5-13H2,(H,30,31)(H,33,34)/t16?,18-,19+,22?.
What are the key properties of 2-[(3aS,6aR)-5-[1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]acetic acid?
2-[(3aS,6aR)-5-[1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]acetic acid has a molecular weight of 478.57 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,6aR)-5-[1-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]acetic acid is sourced from PubChem (CID 71110532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).