2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide

C27H37N5O4S — CID 155781191

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide
SMILESCC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(N3CC[C@H](O)C3)nc2N2CCC3(CC2)CC3)c1
InChIInChI=1S/C27H37N5O4S/c1-26(2,3)30-37(35,36)21-6-4-5-19(17-21)28-25(34)22-7-8-23(32-14-9-20(33)18-32)29-24(22)31-15-12-27(10-11-27)13-16-31/h4-8,17,20,30,33H,9-16,18H2,1-3H3,(H,28,34)/t20-/m0/s1
InChIKeyIUZSQRCYVHTUIO-FQEVSTJZSA-N
MW527.69 g/mol
LogP3.36
Rot. Bonds6

About 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide

2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 155781191) has the molecular formula C27H37N5O4S and a molecular weight of 527.69 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide
PubChem CID155781191
Molecular FormulaC27H37N5O4S
Molecular Weight527.69 g/mol
Exact Mass527.26
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide
SMILESCC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(N3CC[C@H](O)C3)nc2N2CCC3(CC2)CC3)c1
InChIInChI=1S/C27H37N5O4S/c1-26(2,3)30-37(35,36)21-6-4-5-19(17-21)28-25(34)22-7-8-23(32-14-9-20(33)18-32)29-24(22)31-15-12-27(10-11-27)13-16-31/h4-8,17,20,30,33H,9-16,18H2,1-3H3,(H,28,34)/t20-/m0/s1
InChIKeyIUZSQRCYVHTUIO-FQEVSTJZSA-N
XLogP3.36
TPSA114.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.69
LogP ≤ 53.36
H-Bond Donors ≤ 53
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)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide (CID 155781191) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide is CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(N3CC[C@H](O)C3)nc2N2CCC3(CC2)CC3)c1.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide?
The InChIKey is IUZSQRCYVHTUIO-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H37N5O4S/c1-26(2,3)30-37(35,36)21-6-4-5-19(17-21)28-25(34)22-7-8-23(32-14-9-20(33)18-32)29-24(22)31-15-12-27(10-11-27)13-16-31/h4-8,17,20,30,33H,9-16,18H2,1-3H3,(H,28,34)/t20-/m0/s1.
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide?
2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 527.69 g/mol, XLogP of 3.36, 6 rotatable bonds, 3 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)-N-[3-(tert-butylsulfamoyl)phenyl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 155781191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).