2-(6-azaspiro[2.5]octan-6-yl)-4-bromo-N-[6-(3,3-difluorocyclobutyl)-4-methyl-2-pyridinyl]benzamide

C24H26BrF2N3O — CID 152943194

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-4-bromo-N-[6-(3,3-difluorocyclobutyl)-4-methyl-2-pyridinyl]benzamide
SMILESCc1cc(NC(=O)c2ccc(Br)cc2N2CCC3(CC2)CC3)nc(C2CC(F)(F)C2)c1
InChIInChI=1S/C24H26BrF2N3O/c1-15-10-19(16-13-24(26,27)14-16)28-21(11-15)29-22(31)18-3-2-17(25)12-20(18)30-8-6-23(4-5-23)7-9-30/h2-3,10-12,16H,4-9,13-14H2,1H3,(H,28,29,31)
InChIKeyUNFQSIJHFIXKQZ-UHFFFAOYSA-N
MW490.39 g/mol
LogP6.30
Rot. Bonds4

About 2-(6-azaspiro[2.5]octan-6-yl)-4-bromo-N-[6-(3,3-difluorocyclobutyl)-4-methyl-2-pyridinyl]benzamide

2-(6-azaspiro[2.5]octan-6-yl)-4-bromo-N-[6-(3,3-difluorocyclobutyl)-4-methyl-2-pyridinyl]benzamide (PubChem CID 152943194) has the molecular formula C24H26BrF2N3O and a molecular weight of 490.39 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-4-bromo-N-[6-(3,3-difluorocyclobutyl)-4-methyl-2-pyridinyl]benzamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-4-bromo-N-[6-(3,3-difluorocyclobutyl)-4-methyl-2-pyridinyl]benzamide
PubChem CID152943194
Molecular FormulaC24H26BrF2N3O
Molecular Weight490.39 g/mol
Exact Mass489.12
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-4-bromo-N-[6-(3,3-difluorocyclobutyl)-4-methyl-2-pyridinyl]benzamide
SMILESCc1cc(NC(=O)c2ccc(Br)cc2N2CCC3(CC2)CC3)nc(C2CC(F)(F)C2)c1
InChIInChI=1S/C24H26BrF2N3O/c1-15-10-19(16-13-24(26,27)14-16)28-21(11-15)29-22(31)18-3-2-17(25)12-20(18)30-8-6-23(4-5-23)7-9-30/h2-3,10-12,16H,4-9,13-14H2,1H3,(H,28,29,31)
InChIKeyUNFQSIJHFIXKQZ-UHFFFAOYSA-N
XLogP6.30
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.39
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-4-bromo-N-[6-(3,3-difluorocyclobutyl)-4-methyl-2-pyridinyl]benzamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-4-bromo-N-[6-(3,3-difluorocyclobutyl)-4-methyl-2-pyridinyl]benzamide (CID 152943194) is 2-(6-azaspiro[2.5]octan-6-yl)-4-bromo-N-[6-(3,3-difluorocyclobutyl)-4-methyl-2-pyridinyl]benzamide.
What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-4-bromo-N-[6-(3,3-difluorocyclobutyl)-4-methyl-2-pyridinyl]benzamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-4-bromo-N-[6-(3,3-difluorocyclobutyl)-4-methyl-2-pyridinyl]benzamide is Cc1cc(NC(=O)c2ccc(Br)cc2N2CCC3(CC2)CC3)nc(C2CC(F)(F)C2)c1.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-4-bromo-N-[6-(3,3-difluorocyclobutyl)-4-methyl-2-pyridinyl]benzamide?
The InChIKey is UNFQSIJHFIXKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrF2N3O/c1-15-10-19(16-13-24(26,27)14-16)28-21(11-15)29-22(31)18-3-2-17(25)12-20(18)30-8-6-23(4-5-23)7-9-30/h2-3,10-12,16H,4-9,13-14H2,1H3,(H,28,29,31).
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-4-bromo-N-[6-(3,3-difluorocyclobutyl)-4-methyl-2-pyridinyl]benzamide?
2-(6-azaspiro[2.5]octan-6-yl)-4-bromo-N-[6-(3,3-difluorocyclobutyl)-4-methyl-2-pyridinyl]benzamide has a molecular weight of 490.39 g/mol, XLogP of 6.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-azaspiro[2.5]octan-6-yl)-4-bromo-N-[6-(3,3-difluorocyclobutyl)-4-methyl-2-pyridinyl]benzamide is sourced from PubChem (CID 152943194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).