2-(6-azaspiro[2.5]octan-6-yl)-N-[6-[1-(2,2-difluoroethenyl)cyclopropyl]oxy-2-pyridinyl]-4-[[1-(hydroxymethyl)cyclopropyl]sulfonylamino]benzamide

C28H32F2N4O5S — CID 176805065

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-N-[6-[1-(2,2-difluoroethenyl)cyclopropyl]oxy-2-pyridinyl]-4-[[1-(hydroxymethyl)cyclopropyl]sulfonylamino]benzamide
SMILESO=C(Nc1cccc(OC2(C=C(F)F)CC2)n1)c1ccc(NS(=O)(=O)C2(CO)CC2)cc1N1CCC2(CC1)CC2
InChIInChI=1S/C28H32F2N4O5S/c29-22(30)17-27(8-9-27)39-24-3-1-2-23(31-24)32-25(36)20-5-4-19(33-40(37,38)28(18-35)10-11-28)16-21(20)34-14-12-26(6-7-26)13-15-34/h1-5,16-17,33,35H,6-15,18H2,(H,31,32,36)
InChIKeyQHJUWGWMBPQZAV-UHFFFAOYSA-N
MW574.65 g/mol
LogP4.67
Rot. Bonds10

About 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-[1-(2,2-difluoroethenyl)cyclopropyl]oxy-2-pyridinyl]-4-[[1-(hydroxymethyl)cyclopropyl]sulfonylamino]benzamide

2-(6-azaspiro[2.5]octan-6-yl)-N-[6-[1-(2,2-difluoroethenyl)cyclopropyl]oxy-2-pyridinyl]-4-[[1-(hydroxymethyl)cyclopropyl]sulfonylamino]benzamide (PubChem CID 176805065) has the molecular formula C28H32F2N4O5S and a molecular weight of 574.65 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-[1-(2,2-difluoroethenyl)cyclopropyl]oxy-2-pyridinyl]-4-[[1-(hydroxymethyl)cyclopropyl]sulfonylamino]benzamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-N-[6-[1-(2,2-difluoroethenyl)cyclopropyl]oxy-2-pyridinyl]-4-[[1-(hydroxymethyl)cyclopropyl]sulfonylamino]benzamide
PubChem CID176805065
Molecular FormulaC28H32F2N4O5S
Molecular Weight574.65 g/mol
Exact Mass574.21
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-N-[6-[1-(2,2-difluoroethenyl)cyclopropyl]oxy-2-pyridinyl]-4-[[1-(hydroxymethyl)cyclopropyl]sulfonylamino]benzamide
SMILESO=C(Nc1cccc(OC2(C=C(F)F)CC2)n1)c1ccc(NS(=O)(=O)C2(CO)CC2)cc1N1CCC2(CC1)CC2
InChIInChI=1S/C28H32F2N4O5S/c29-22(30)17-27(8-9-27)39-24-3-1-2-23(31-24)32-25(36)20-5-4-19(33-40(37,38)28(18-35)10-11-28)16-21(20)34-14-12-26(6-7-26)13-15-34/h1-5,16-17,33,35H,6-15,18H2,(H,31,32,36)
InChIKeyQHJUWGWMBPQZAV-UHFFFAOYSA-N
XLogP4.67
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.65
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-[1-(2,2-difluoroethenyl)cyclopropyl]oxy-2-pyridinyl]-4-[[1-(hydroxymethyl)cyclopropyl]sulfonylamino]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-[1-(2,2-difluoroethenyl)cyclopropyl]oxy-2-pyridinyl]-4-[[1-(hydroxymethyl)cyclopropyl]sulfonylamino]benzamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-[1-(2,2-difluoroethenyl)cyclopropyl]oxy-2-pyridinyl]-4-[[1-(hydroxymethyl)cyclopropyl]sulfonylamino]benzamide (CID 176805065) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-[1-(2,2-difluoroethenyl)cyclopropyl]oxy-2-pyridinyl]-4-[[1-(hydroxymethyl)cyclopropyl]sulfonylamino]benzamide.
What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-[1-(2,2-difluoroethenyl)cyclopropyl]oxy-2-pyridinyl]-4-[[1-(hydroxymethyl)cyclopropyl]sulfonylamino]benzamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-[1-(2,2-difluoroethenyl)cyclopropyl]oxy-2-pyridinyl]-4-[[1-(hydroxymethyl)cyclopropyl]sulfonylamino]benzamide is O=C(Nc1cccc(OC2(C=C(F)F)CC2)n1)c1ccc(NS(=O)(=O)C2(CO)CC2)cc1N1CCC2(CC1)CC2.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-[1-(2,2-difluoroethenyl)cyclopropyl]oxy-2-pyridinyl]-4-[[1-(hydroxymethyl)cyclopropyl]sulfonylamino]benzamide?
The InChIKey is QHJUWGWMBPQZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N4O5S/c29-22(30)17-27(8-9-27)39-24-3-1-2-23(31-24)32-25(36)20-5-4-19(33-40(37,38)28(18-35)10-11-28)16-21(20)34-14-12-26(6-7-26)13-15-34/h1-5,16-17,33,35H,6-15,18H2,(H,31,32,36).
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-[1-(2,2-difluoroethenyl)cyclopropyl]oxy-2-pyridinyl]-4-[[1-(hydroxymethyl)cyclopropyl]sulfonylamino]benzamide?
2-(6-azaspiro[2.5]octan-6-yl)-N-[6-[1-(2,2-difluoroethenyl)cyclopropyl]oxy-2-pyridinyl]-4-[[1-(hydroxymethyl)cyclopropyl]sulfonylamino]benzamide has a molecular weight of 574.65 g/mol, XLogP of 4.67, 10 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-[6-[1-(2,2-difluoroethenyl)cyclopropyl]oxy-2-pyridinyl]-4-[[1-(hydroxymethyl)cyclopropyl]sulfonylamino]benzamide is sourced from PubChem (CID 176805065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).