2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4,4-difluoropiperidin-1-yl)-5-nitro-2-pyridinyl]-4-methylbenzamide

C25H29F2N5O3 — CID 170178873

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4,4-difluoropiperidin-1-yl)-5-nitro-2-pyridinyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc([N+](=O)[O-])c(N3CCC(F)(F)CC3)n2)c(N2CCC3(CC2)CC3)c1
InChIInChI=1S/C25H29F2N5O3/c1-17-2-3-18(20(16-17)30-12-8-24(6-7-24)9-13-30)23(33)29-21-5-4-19(32(34)35)22(28-21)31-14-10-25(26,27)11-15-31/h2-5,16H,6-15H2,1H3,(H,28,29,33)
InChIKeyVKDRXSVIEWWKNJ-UHFFFAOYSA-N
MW485.54 g/mol
LogP5.17
Rot. Bonds5

About 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4,4-difluoropiperidin-1-yl)-5-nitro-2-pyridinyl]-4-methylbenzamide

2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4,4-difluoropiperidin-1-yl)-5-nitro-2-pyridinyl]-4-methylbenzamide (PubChem CID 170178873) has the molecular formula C25H29F2N5O3 and a molecular weight of 485.54 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4,4-difluoropiperidin-1-yl)-5-nitro-2-pyridinyl]-4-methylbenzamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4,4-difluoropiperidin-1-yl)-5-nitro-2-pyridinyl]-4-methylbenzamide
PubChem CID170178873
Molecular FormulaC25H29F2N5O3
Molecular Weight485.54 g/mol
Exact Mass485.22
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4,4-difluoropiperidin-1-yl)-5-nitro-2-pyridinyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc([N+](=O)[O-])c(N3CCC(F)(F)CC3)n2)c(N2CCC3(CC2)CC3)c1
InChIInChI=1S/C25H29F2N5O3/c1-17-2-3-18(20(16-17)30-12-8-24(6-7-24)9-13-30)23(33)29-21-5-4-19(32(34)35)22(28-21)31-14-10-25(26,27)11-15-31/h2-5,16H,6-15H2,1H3,(H,28,29,33)
InChIKeyVKDRXSVIEWWKNJ-UHFFFAOYSA-N
XLogP5.17
TPSA91.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.54
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4,4-difluoropiperidin-1-yl)-5-nitro-2-pyridinyl]-4-methylbenzamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4,4-difluoropiperidin-1-yl)-5-nitro-2-pyridinyl]-4-methylbenzamide (CID 170178873) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4,4-difluoropiperidin-1-yl)-5-nitro-2-pyridinyl]-4-methylbenzamide.
What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4,4-difluoropiperidin-1-yl)-5-nitro-2-pyridinyl]-4-methylbenzamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4,4-difluoropiperidin-1-yl)-5-nitro-2-pyridinyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2ccc([N+](=O)[O-])c(N3CCC(F)(F)CC3)n2)c(N2CCC3(CC2)CC3)c1.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4,4-difluoropiperidin-1-yl)-5-nitro-2-pyridinyl]-4-methylbenzamide?
The InChIKey is VKDRXSVIEWWKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N5O3/c1-17-2-3-18(20(16-17)30-12-8-24(6-7-24)9-13-30)23(33)29-21-5-4-19(32(34)35)22(28-21)31-14-10-25(26,27)11-15-31/h2-5,16H,6-15H2,1H3,(H,28,29,33).
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4,4-difluoropiperidin-1-yl)-5-nitro-2-pyridinyl]-4-methylbenzamide?
2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4,4-difluoropiperidin-1-yl)-5-nitro-2-pyridinyl]-4-methylbenzamide has a molecular weight of 485.54 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4,4-difluoropiperidin-1-yl)-5-nitro-2-pyridinyl]-4-methylbenzamide is sourced from PubChem (CID 170178873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).