2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-[(1-hydroxycyclobutyl)methylamino]pyridine-3-carboxamide

C29H38N4O4S — CID 155781249

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-[(1-hydroxycyclobutyl)methylamino]pyridine-3-carboxamide
SMILESO=C(Nc1cccc(S(=O)(=O)C2CCCC2)c1)c1ccc(NCC2(O)CCC2)nc1N1CCC2(CC1)CC2
InChIInChI=1S/C29H38N4O4S/c34-27(31-21-5-3-8-23(19-21)38(36,37)22-6-1-2-7-22)24-9-10-25(30-20-29(35)11-4-12-29)32-26(24)33-17-15-28(13-14-28)16-18-33/h3,5,8-10,19,22,35H,1-2,4,6-7,11-18,20H2,(H,30,32)(H,31,34)
InChIKeyVAXSTRBEBOXIHN-UHFFFAOYSA-N
MW538.71 g/mol
LogP4.76
Rot. Bonds8

About 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-[(1-hydroxycyclobutyl)methylamino]pyridine-3-carboxamide

2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-[(1-hydroxycyclobutyl)methylamino]pyridine-3-carboxamide (PubChem CID 155781249) has the molecular formula C29H38N4O4S and a molecular weight of 538.71 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-[(1-hydroxycyclobutyl)methylamino]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-[(1-hydroxycyclobutyl)methylamino]pyridine-3-carboxamide
PubChem CID155781249
Molecular FormulaC29H38N4O4S
Molecular Weight538.71 g/mol
Exact Mass538.26
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-[(1-hydroxycyclobutyl)methylamino]pyridine-3-carboxamide
SMILESO=C(Nc1cccc(S(=O)(=O)C2CCCC2)c1)c1ccc(NCC2(O)CCC2)nc1N1CCC2(CC1)CC2
InChIInChI=1S/C29H38N4O4S/c34-27(31-21-5-3-8-23(19-21)38(36,37)22-6-1-2-7-22)24-9-10-25(30-20-29(35)11-4-12-29)32-26(24)33-17-15-28(13-14-28)16-18-33/h3,5,8-10,19,22,35H,1-2,4,6-7,11-18,20H2,(H,30,32)(H,31,34)
InChIKeyVAXSTRBEBOXIHN-UHFFFAOYSA-N
XLogP4.76
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.71
LogP ≤ 54.76
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-cyclopentylsulfonylphenyl)-6-[(1-hydroxycyclobutyl)methylamino]pyridine-3-carboxamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-[(1-hydroxycyclobutyl)methylamino]pyridine-3-carboxamide (CID 155781249) is 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-[(1-hydroxycyclobutyl)methylamino]pyridine-3-carboxamide.
What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-[(1-hydroxycyclobutyl)methylamino]pyridine-3-carboxamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-[(1-hydroxycyclobutyl)methylamino]pyridine-3-carboxamide is O=C(Nc1cccc(S(=O)(=O)C2CCCC2)c1)c1ccc(NCC2(O)CCC2)nc1N1CCC2(CC1)CC2.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-[(1-hydroxycyclobutyl)methylamino]pyridine-3-carboxamide?
The InChIKey is VAXSTRBEBOXIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O4S/c34-27(31-21-5-3-8-23(19-21)38(36,37)22-6-1-2-7-22)24-9-10-25(30-20-29(35)11-4-12-29)32-26(24)33-17-15-28(13-14-28)16-18-33/h3,5,8-10,19,22,35H,1-2,4,6-7,11-18,20H2,(H,30,32)(H,31,34).
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-[(1-hydroxycyclobutyl)methylamino]pyridine-3-carboxamide?
2-(6-azaspiro[2.5]octan-6-yl)-N-(3-cyclopentylsulfonylphenyl)-6-[(1-hydroxycyclobutyl)methylamino]pyridine-3-carboxamide has a molecular weight of 538.71 g/mol, XLogP of 4.76, 8 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-cyclopentylsulfonylphenyl)-6-[(1-hydroxycyclobutyl)methylamino]pyridine-3-carboxamide is sourced from PubChem (CID 155781249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).