2-(6-azaspiro[2.5]octan-6-yl)-6-(1,3-dihydroxypropan-2-ylamino)-N-[3-[(1-methylcyclobutyl)sulfamoyl]phenyl]pyridine-3-carboxamide

C27H37N5O5S — CID 155781230

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-6-(1,3-dihydroxypropan-2-ylamino)-N-[3-[(1-methylcyclobutyl)sulfamoyl]phenyl]pyridine-3-carboxamide
SMILESCC1(NS(=O)(=O)c2cccc(NC(=O)c3ccc(NC(CO)CO)nc3N3CCC4(CC3)CC4)c2)CCC1
InChIInChI=1S/C27H37N5O5S/c1-26(8-3-9-26)31-38(36,37)21-5-2-4-19(16-21)29-25(35)22-6-7-23(28-20(17-33)18-34)30-24(22)32-14-12-27(10-11-27)13-15-32/h2,4-7,16,20,31,33-34H,3,8-15,17-18H2,1H3,(H,28,30)(H,29,35)
InChIKeyKLFRPKGVTBUFJW-UHFFFAOYSA-N
MW543.69 g/mol
LogP2.70
Rot. Bonds10

About 2-(6-azaspiro[2.5]octan-6-yl)-6-(1,3-dihydroxypropan-2-ylamino)-N-[3-[(1-methylcyclobutyl)sulfamoyl]phenyl]pyridine-3-carboxamide

2-(6-azaspiro[2.5]octan-6-yl)-6-(1,3-dihydroxypropan-2-ylamino)-N-[3-[(1-methylcyclobutyl)sulfamoyl]phenyl]pyridine-3-carboxamide (PubChem CID 155781230) has the molecular formula C27H37N5O5S and a molecular weight of 543.69 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-6-(1,3-dihydroxypropan-2-ylamino)-N-[3-[(1-methylcyclobutyl)sulfamoyl]phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-6-(1,3-dihydroxypropan-2-ylamino)-N-[3-[(1-methylcyclobutyl)sulfamoyl]phenyl]pyridine-3-carboxamide
PubChem CID155781230
Molecular FormulaC27H37N5O5S
Molecular Weight543.69 g/mol
Exact Mass543.25
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-6-(1,3-dihydroxypropan-2-ylamino)-N-[3-[(1-methylcyclobutyl)sulfamoyl]phenyl]pyridine-3-carboxamide
SMILESCC1(NS(=O)(=O)c2cccc(NC(=O)c3ccc(NC(CO)CO)nc3N3CCC4(CC3)CC4)c2)CCC1
InChIInChI=1S/C27H37N5O5S/c1-26(8-3-9-26)31-38(36,37)21-5-2-4-19(16-21)29-25(35)22-6-7-23(28-20(17-33)18-34)30-24(22)32-14-12-27(10-11-27)13-15-32/h2,4-7,16,20,31,33-34H,3,8-15,17-18H2,1H3,(H,28,30)(H,29,35)
InChIKeyKLFRPKGVTBUFJW-UHFFFAOYSA-N
XLogP2.70
TPSA143.89 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.69
LogP ≤ 52.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 2-(6-azaspiro[2.5]octan-6-yl)-6-(1,3-dihydroxypropan-2-ylamino)-N-[3-[(1-methylcyclobutyl)sulfamoyl]phenyl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-6-(1,3-dihydroxypropan-2-ylamino)-N-[3-[(1-methylcyclobutyl)sulfamoyl]phenyl]pyridine-3-carboxamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-6-(1,3-dihydroxypropan-2-ylamino)-N-[3-[(1-methylcyclobutyl)sulfamoyl]phenyl]pyridine-3-carboxamide (CID 155781230) is 2-(6-azaspiro[2.5]octan-6-yl)-6-(1,3-dihydroxypropan-2-ylamino)-N-[3-[(1-methylcyclobutyl)sulfamoyl]phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-6-(1,3-dihydroxypropan-2-ylamino)-N-[3-[(1-methylcyclobutyl)sulfamoyl]phenyl]pyridine-3-carboxamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-6-(1,3-dihydroxypropan-2-ylamino)-N-[3-[(1-methylcyclobutyl)sulfamoyl]phenyl]pyridine-3-carboxamide is CC1(NS(=O)(=O)c2cccc(NC(=O)c3ccc(NC(CO)CO)nc3N3CCC4(CC3)CC4)c2)CCC1.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-6-(1,3-dihydroxypropan-2-ylamino)-N-[3-[(1-methylcyclobutyl)sulfamoyl]phenyl]pyridine-3-carboxamide?
The InChIKey is KLFRPKGVTBUFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O5S/c1-26(8-3-9-26)31-38(36,37)21-5-2-4-19(16-21)29-25(35)22-6-7-23(28-20(17-33)18-34)30-24(22)32-14-12-27(10-11-27)13-15-32/h2,4-7,16,20,31,33-34H,3,8-15,17-18H2,1H3,(H,28,30)(H,29,35).
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-6-(1,3-dihydroxypropan-2-ylamino)-N-[3-[(1-methylcyclobutyl)sulfamoyl]phenyl]pyridine-3-carboxamide?
2-(6-azaspiro[2.5]octan-6-yl)-6-(1,3-dihydroxypropan-2-ylamino)-N-[3-[(1-methylcyclobutyl)sulfamoyl]phenyl]pyridine-3-carboxamide has a molecular weight of 543.69 g/mol, XLogP of 2.70, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-azaspiro[2.5]octan-6-yl)-6-(1,3-dihydroxypropan-2-ylamino)-N-[3-[(1-methylcyclobutyl)sulfamoyl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 155781230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).