5-[7-[(5,7-dimethyl-1H-indol-4-yl)methyl]-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]pyridine-2-carboxylic acid

C25H27F2N3O2 — CID 168994223

IUPAC5-[7-[(5,7-dimethyl-1H-indol-4-yl)methyl]-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]pyridine-2-carboxylic acid
SMILESCc1cc(C)c2[nH]ccc2c1CN1CCC2(CC1c1ccc(C(=O)O)nc1)CC(F)(F)C2
InChIInChI=1S/C25H27F2N3O2/c1-15-9-16(2)22-18(5-7-28-22)19(15)12-30-8-6-24(13-25(26,27)14-24)10-21(30)17-3-4-20(23(31)32)29-11-17/h3-5,7,9,11,21,28H,6,8,10,12-14H2,1-2H3,(H,31,32)
InChIKeyIJZPYKCAZKUFCJ-UHFFFAOYSA-N
MW439.51 g/mol
LogP5.63
Rot. Bonds4

About 5-[7-[(5,7-dimethyl-1H-indol-4-yl)methyl]-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]pyridine-2-carboxylic acid

5-[7-[(5,7-dimethyl-1H-indol-4-yl)methyl]-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]pyridine-2-carboxylic acid (PubChem CID 168994223) has the molecular formula C25H27F2N3O2 and a molecular weight of 439.51 g/mol. Its IUPAC name is 5-[7-[(5,7-dimethyl-1H-indol-4-yl)methyl]-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[7-[(5,7-dimethyl-1H-indol-4-yl)methyl]-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]pyridine-2-carboxylic acid
PubChem CID168994223
Molecular FormulaC25H27F2N3O2
Molecular Weight439.51 g/mol
Exact Mass439.21
IUPAC Name5-[7-[(5,7-dimethyl-1H-indol-4-yl)methyl]-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]pyridine-2-carboxylic acid
SMILESCc1cc(C)c2[nH]ccc2c1CN1CCC2(CC1c1ccc(C(=O)O)nc1)CC(F)(F)C2
InChIInChI=1S/C25H27F2N3O2/c1-15-9-16(2)22-18(5-7-28-22)19(15)12-30-8-6-24(13-25(26,27)14-24)10-21(30)17-3-4-20(23(31)32)29-11-17/h3-5,7,9,11,21,28H,6,8,10,12-14H2,1-2H3,(H,31,32)
InChIKeyIJZPYKCAZKUFCJ-UHFFFAOYSA-N
XLogP5.63
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.51
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[7-[(5,7-dimethyl-1H-indol-4-yl)methyl]-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[7-[(5,7-dimethyl-1H-indol-4-yl)methyl]-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]pyridine-2-carboxylic acid (CID 168994223) is 5-[7-[(5,7-dimethyl-1H-indol-4-yl)methyl]-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[7-[(5,7-dimethyl-1H-indol-4-yl)methyl]-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[7-[(5,7-dimethyl-1H-indol-4-yl)methyl]-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]pyridine-2-carboxylic acid is Cc1cc(C)c2[nH]ccc2c1CN1CCC2(CC1c1ccc(C(=O)O)nc1)CC(F)(F)C2.
What is the InChIKey of 5-[7-[(5,7-dimethyl-1H-indol-4-yl)methyl]-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]pyridine-2-carboxylic acid?
The InChIKey is IJZPYKCAZKUFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N3O2/c1-15-9-16(2)22-18(5-7-28-22)19(15)12-30-8-6-24(13-25(26,27)14-24)10-21(30)17-3-4-20(23(31)32)29-11-17/h3-5,7,9,11,21,28H,6,8,10,12-14H2,1-2H3,(H,31,32).
What are the key properties of 5-[7-[(5,7-dimethyl-1H-indol-4-yl)methyl]-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]pyridine-2-carboxylic acid?
5-[7-[(5,7-dimethyl-1H-indol-4-yl)methyl]-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]pyridine-2-carboxylic acid has a molecular weight of 439.51 g/mol, XLogP of 5.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-[(5,7-dimethyl-1H-indol-4-yl)methyl]-2,2-difluoro-7-azaspiro[3.5]nonan-6-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 168994223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).