2-[3-[5-(4,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid

C24H26F2N4O2 — CID 56602637

IUPAC2-[3-[5-(4,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid
SMILESO=C(O)CC1CCC2(CC1)CCN(c1ccc(-c3nc4c(F)cc(F)cc4[nH]3)cn1)CC2
InChIInChI=1S/C24H26F2N4O2/c25-17-12-18(26)22-19(13-17)28-23(29-22)16-1-2-20(27-14-16)30-9-7-24(8-10-30)5-3-15(4-6-24)11-21(31)32/h1-2,12-15H,3-11H2,(H,28,29)(H,31,32)
InChIKeyAJEZQFLDWCOYRN-UHFFFAOYSA-N
MW440.49 g/mol
LogP5.15
Rot. Bonds4

About 2-[3-[5-(4,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid

2-[3-[5-(4,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid (PubChem CID 56602637) has the molecular formula C24H26F2N4O2 and a molecular weight of 440.49 g/mol. Its IUPAC name is 2-[3-[5-(4,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[5-(4,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid
PubChem CID56602637
Molecular FormulaC24H26F2N4O2
Molecular Weight440.49 g/mol
Exact Mass440.20
IUPAC Name2-[3-[5-(4,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid
SMILESO=C(O)CC1CCC2(CC1)CCN(c1ccc(-c3nc4c(F)cc(F)cc4[nH]3)cn1)CC2
InChIInChI=1S/C24H26F2N4O2/c25-17-12-18(26)22-19(13-17)28-23(29-22)16-1-2-20(27-14-16)30-9-7-24(8-10-30)5-3-15(4-6-24)11-21(31)32/h1-2,12-15H,3-11H2,(H,28,29)(H,31,32)
InChIKeyAJEZQFLDWCOYRN-UHFFFAOYSA-N
XLogP5.15
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.49
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-(4,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid?
The IUPAC name of 2-[3-[5-(4,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid (CID 56602637) is 2-[3-[5-(4,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid.
What is the SMILES notation for 2-[3-[5-(4,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid?
The canonical SMILES for 2-[3-[5-(4,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid is O=C(O)CC1CCC2(CC1)CCN(c1ccc(-c3nc4c(F)cc(F)cc4[nH]3)cn1)CC2.
What is the InChIKey of 2-[3-[5-(4,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid?
The InChIKey is AJEZQFLDWCOYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N4O2/c25-17-12-18(26)22-19(13-17)28-23(29-22)16-1-2-20(27-14-16)30-9-7-24(8-10-30)5-3-15(4-6-24)11-21(31)32/h1-2,12-15H,3-11H2,(H,28,29)(H,31,32).
What are the key properties of 2-[3-[5-(4,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid?
2-[3-[5-(4,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid has a molecular weight of 440.49 g/mol, XLogP of 5.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-(4,6-difluoro-1H-benzimidazol-2-yl)-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid is sourced from PubChem (CID 56602637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).