N-[2-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.5]nonan-7-yl]-4,4-difluorocyclohexane-1-sulfonamide

C26H38F2N6O3S — CID 169104628

IUPACN-[2-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.5]nonan-7-yl]-4,4-difluorocyclohexane-1-sulfonamide
SMILESO=C(N1CC2(CCC(NS(=O)(=O)C3CCC(F)(F)CC3)CC2)C1)N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1
InChIInChI=1S/C26H38F2N6O3S/c27-26(28)9-5-20(6-10-26)38(36,37)32-19-3-7-24(8-4-19)13-33(14-24)23(35)34-15-25(16-34)11-18(12-25)22-29-21(30-31-22)17-1-2-17/h17-20,32H,1-16H2,(H,29,30,31)
InChIKeyKKBATOJLGFSUBW-UHFFFAOYSA-N
MW552.69 g/mol
LogP3.72
Rot. Bonds5

About N-[2-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.5]nonan-7-yl]-4,4-difluorocyclohexane-1-sulfonamide

N-[2-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.5]nonan-7-yl]-4,4-difluorocyclohexane-1-sulfonamide (PubChem CID 169104628) has the molecular formula C26H38F2N6O3S and a molecular weight of 552.69 g/mol. Its IUPAC name is N-[2-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.5]nonan-7-yl]-4,4-difluorocyclohexane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.5]nonan-7-yl]-4,4-difluorocyclohexane-1-sulfonamide
PubChem CID169104628
Molecular FormulaC26H38F2N6O3S
Molecular Weight552.69 g/mol
Exact Mass552.27
IUPAC NameN-[2-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.5]nonan-7-yl]-4,4-difluorocyclohexane-1-sulfonamide
SMILESO=C(N1CC2(CCC(NS(=O)(=O)C3CCC(F)(F)CC3)CC2)C1)N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1
InChIInChI=1S/C26H38F2N6O3S/c27-26(28)9-5-20(6-10-26)38(36,37)32-19-3-7-24(8-4-19)13-33(14-24)23(35)34-15-25(16-34)11-18(12-25)22-29-21(30-31-22)17-1-2-17/h17-20,32H,1-16H2,(H,29,30,31)
InChIKeyKKBATOJLGFSUBW-UHFFFAOYSA-N
XLogP3.72
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.69
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[2-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.5]nonan-7-yl]-4,4-difluorocyclohexane-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.5]nonan-7-yl]-4,4-difluorocyclohexane-1-sulfonamide?
The IUPAC name of N-[2-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.5]nonan-7-yl]-4,4-difluorocyclohexane-1-sulfonamide (CID 169104628) is N-[2-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.5]nonan-7-yl]-4,4-difluorocyclohexane-1-sulfonamide.
What is the SMILES notation for N-[2-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.5]nonan-7-yl]-4,4-difluorocyclohexane-1-sulfonamide?
The canonical SMILES for N-[2-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.5]nonan-7-yl]-4,4-difluorocyclohexane-1-sulfonamide is O=C(N1CC2(CCC(NS(=O)(=O)C3CCC(F)(F)CC3)CC2)C1)N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1.
What is the InChIKey of N-[2-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.5]nonan-7-yl]-4,4-difluorocyclohexane-1-sulfonamide?
The InChIKey is KKBATOJLGFSUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38F2N6O3S/c27-26(28)9-5-20(6-10-26)38(36,37)32-19-3-7-24(8-4-19)13-33(14-24)23(35)34-15-25(16-34)11-18(12-25)22-29-21(30-31-22)17-1-2-17/h17-20,32H,1-16H2,(H,29,30,31).
What are the key properties of N-[2-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.5]nonan-7-yl]-4,4-difluorocyclohexane-1-sulfonamide?
N-[2-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.5]nonan-7-yl]-4,4-difluorocyclohexane-1-sulfonamide has a molecular weight of 552.69 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2-azaspiro[3.5]nonan-7-yl]-4,4-difluorocyclohexane-1-sulfonamide is sourced from PubChem (CID 169104628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).