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

C24H27FN4O2 — CID 56602634

IUPAC2-[3-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid
SMILESO=C(O)CC1CCC2(CC1)CCN(c1ccc(-c3nc4ccc(F)cc4[nH]3)cn1)CC2
InChIInChI=1S/C24H27FN4O2/c25-18-2-3-19-20(14-18)28-23(27-19)17-1-4-21(26-15-17)29-11-9-24(10-12-29)7-5-16(6-8-24)13-22(30)31/h1-4,14-16H,5-13H2,(H,27,28)(H,30,31)
InChIKeyJYRWZPGFRMTCKT-UHFFFAOYSA-N
MW422.50 g/mol
LogP5.02
Rot. Bonds4

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

2-[3-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid (PubChem CID 56602634) has the molecular formula C24H27FN4O2 and a molecular weight of 422.50 g/mol. Its IUPAC name is 2-[3-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid
PubChem CID56602634
Molecular FormulaC24H27FN4O2
Molecular Weight422.50 g/mol
Exact Mass422.21
IUPAC Name2-[3-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid
SMILESO=C(O)CC1CCC2(CC1)CCN(c1ccc(-c3nc4ccc(F)cc4[nH]3)cn1)CC2
InChIInChI=1S/C24H27FN4O2/c25-18-2-3-19-20(14-18)28-23(27-19)17-1-4-21(26-15-17)29-11-9-24(10-12-29)7-5-16(6-8-24)13-22(30)31/h1-4,14-16H,5-13H2,(H,27,28)(H,30,31)
InChIKeyJYRWZPGFRMTCKT-UHFFFAOYSA-N
XLogP5.02
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.50
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid?
The IUPAC name of 2-[3-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid (CID 56602634) is 2-[3-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid.
What is the SMILES notation for 2-[3-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid?
The canonical SMILES for 2-[3-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid is O=C(O)CC1CCC2(CC1)CCN(c1ccc(-c3nc4ccc(F)cc4[nH]3)cn1)CC2.
What is the InChIKey of 2-[3-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid?
The InChIKey is JYRWZPGFRMTCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O2/c25-18-2-3-19-20(14-18)28-23(27-19)17-1-4-21(26-15-17)29-11-9-24(10-12-29)7-5-16(6-8-24)13-22(30)31/h1-4,14-16H,5-13H2,(H,27,28)(H,30,31).
What are the key properties of 2-[3-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid?
2-[3-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid has a molecular weight of 422.50 g/mol, XLogP of 5.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-(6-fluoro-1H-benzimidazol-2-yl)-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid is sourced from PubChem (CID 56602634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).