2-(6-azaspiro[2.5]octan-6-yl)-6-[[1-(hydroxymethyl)cyclopropyl]amino]-N-[3-[(1-methylcyclobutyl)sulfamoyl]phenyl]pyridine-3-carboxamide

C28H37N5O4S — CID 155781160

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-6-[[1-(hydroxymethyl)cyclopropyl]amino]-N-[3-[(1-methylcyclobutyl)sulfamoyl]phenyl]pyridine-3-carboxamide
SMILESCC1(NS(=O)(=O)c2cccc(NC(=O)c3ccc(NC4(CO)CC4)nc3N3CCC4(CC3)CC4)c2)CCC1
InChIInChI=1S/C28H37N5O4S/c1-26(8-3-9-26)32-38(36,37)21-5-2-4-20(18-21)29-25(35)22-6-7-23(31-28(19-34)12-13-28)30-24(22)33-16-14-27(10-11-27)15-17-33/h2,4-7,18,32,34H,3,8-17,19H2,1H3,(H,29,35)(H,30,31)
InChIKeyIDBBSVSDMGMTNL-UHFFFAOYSA-N
MW539.70 g/mol
LogP3.87
Rot. Bonds9

About 2-(6-azaspiro[2.5]octan-6-yl)-6-[[1-(hydroxymethyl)cyclopropyl]amino]-N-[3-[(1-methylcyclobutyl)sulfamoyl]phenyl]pyridine-3-carboxamide

2-(6-azaspiro[2.5]octan-6-yl)-6-[[1-(hydroxymethyl)cyclopropyl]amino]-N-[3-[(1-methylcyclobutyl)sulfamoyl]phenyl]pyridine-3-carboxamide (PubChem CID 155781160) has the molecular formula C28H37N5O4S and a molecular weight of 539.70 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-6-[[1-(hydroxymethyl)cyclopropyl]amino]-N-[3-[(1-methylcyclobutyl)sulfamoyl]phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-6-[[1-(hydroxymethyl)cyclopropyl]amino]-N-[3-[(1-methylcyclobutyl)sulfamoyl]phenyl]pyridine-3-carboxamide
PubChem CID155781160
Molecular FormulaC28H37N5O4S
Molecular Weight539.70 g/mol
Exact Mass539.26
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-6-[[1-(hydroxymethyl)cyclopropyl]amino]-N-[3-[(1-methylcyclobutyl)sulfamoyl]phenyl]pyridine-3-carboxamide
SMILESCC1(NS(=O)(=O)c2cccc(NC(=O)c3ccc(NC4(CO)CC4)nc3N3CCC4(CC3)CC4)c2)CCC1
InChIInChI=1S/C28H37N5O4S/c1-26(8-3-9-26)32-38(36,37)21-5-2-4-20(18-21)29-25(35)22-6-7-23(31-28(19-34)12-13-28)30-24(22)33-16-14-27(10-11-27)15-17-33/h2,4-7,18,32,34H,3,8-17,19H2,1H3,(H,29,35)(H,30,31)
InChIKeyIDBBSVSDMGMTNL-UHFFFAOYSA-N
XLogP3.87
TPSA123.66 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.70
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-6-[[1-(hydroxymethyl)cyclopropyl]amino]-N-[3-[(1-methylcyclobutyl)sulfamoyl]phenyl]pyridine-3-carboxamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-6-[[1-(hydroxymethyl)cyclopropyl]amino]-N-[3-[(1-methylcyclobutyl)sulfamoyl]phenyl]pyridine-3-carboxamide (CID 155781160) is 2-(6-azaspiro[2.5]octan-6-yl)-6-[[1-(hydroxymethyl)cyclopropyl]amino]-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-(hydroxymethyl)cyclopropyl]amino]-N-[3-[(1-methylcyclobutyl)sulfamoyl]phenyl]pyridine-3-carboxamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-6-[[1-(hydroxymethyl)cyclopropyl]amino]-N-[3-[(1-methylcyclobutyl)sulfamoyl]phenyl]pyridine-3-carboxamide is CC1(NS(=O)(=O)c2cccc(NC(=O)c3ccc(NC4(CO)CC4)nc3N3CCC4(CC3)CC4)c2)CCC1.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-6-[[1-(hydroxymethyl)cyclopropyl]amino]-N-[3-[(1-methylcyclobutyl)sulfamoyl]phenyl]pyridine-3-carboxamide?
The InChIKey is IDBBSVSDMGMTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O4S/c1-26(8-3-9-26)32-38(36,37)21-5-2-4-20(18-21)29-25(35)22-6-7-23(31-28(19-34)12-13-28)30-24(22)33-16-14-27(10-11-27)15-17-33/h2,4-7,18,32,34H,3,8-17,19H2,1H3,(H,29,35)(H,30,31).
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-6-[[1-(hydroxymethyl)cyclopropyl]amino]-N-[3-[(1-methylcyclobutyl)sulfamoyl]phenyl]pyridine-3-carboxamide?
2-(6-azaspiro[2.5]octan-6-yl)-6-[[1-(hydroxymethyl)cyclopropyl]amino]-N-[3-[(1-methylcyclobutyl)sulfamoyl]phenyl]pyridine-3-carboxamide has a molecular weight of 539.70 g/mol, XLogP of 3.87, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-azaspiro[2.5]octan-6-yl)-6-[[1-(hydroxymethyl)cyclopropyl]amino]-N-[3-[(1-methylcyclobutyl)sulfamoyl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 155781160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).