2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(fluoromethoxy)-6-[(2R)-2-methylmorpholin-4-yl]-2-pyridinyl]-4-[[(2R)-1-hydroxypropan-2-yl]sulfanylamino]benzamide

C28H38FN5O4S — CID 170178615

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(fluoromethoxy)-6-[(2R)-2-methylmorpholin-4-yl]-2-pyridinyl]-4-[[(2R)-1-hydroxypropan-2-yl]sulfanylamino]benzamide
SMILESC[C@@H]1CN(c2nc(NC(=O)c3ccc(NS[C@H](C)CO)cc3N3CCC4(CC3)CC4)ccc2OCF)CCO1
InChIInChI=1S/C28H38FN5O4S/c1-19-16-34(13-14-37-19)26-24(38-18-29)5-6-25(30-26)31-27(36)22-4-3-21(32-39-20(2)17-35)15-23(22)33-11-9-28(7-8-28)10-12-33/h3-6,15,19-20,32,35H,7-14,16-18H2,1-2H3,(H,30,31,36)/t19-,20-/m1/s1
InChIKeyBDLHGYCLCLHFJQ-WOJBJXKFSA-N
MW559.71 g/mol
LogP4.69
Rot. Bonds10

About 2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(fluoromethoxy)-6-[(2R)-2-methylmorpholin-4-yl]-2-pyridinyl]-4-[[(2R)-1-hydroxypropan-2-yl]sulfanylamino]benzamide

2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(fluoromethoxy)-6-[(2R)-2-methylmorpholin-4-yl]-2-pyridinyl]-4-[[(2R)-1-hydroxypropan-2-yl]sulfanylamino]benzamide (PubChem CID 170178615) has the molecular formula C28H38FN5O4S and a molecular weight of 559.71 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(fluoromethoxy)-6-[(2R)-2-methylmorpholin-4-yl]-2-pyridinyl]-4-[[(2R)-1-hydroxypropan-2-yl]sulfanylamino]benzamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(fluoromethoxy)-6-[(2R)-2-methylmorpholin-4-yl]-2-pyridinyl]-4-[[(2R)-1-hydroxypropan-2-yl]sulfanylamino]benzamide
PubChem CID170178615
Molecular FormulaC28H38FN5O4S
Molecular Weight559.71 g/mol
Exact Mass559.26
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(fluoromethoxy)-6-[(2R)-2-methylmorpholin-4-yl]-2-pyridinyl]-4-[[(2R)-1-hydroxypropan-2-yl]sulfanylamino]benzamide
SMILESC[C@@H]1CN(c2nc(NC(=O)c3ccc(NS[C@H](C)CO)cc3N3CCC4(CC3)CC4)ccc2OCF)CCO1
InChIInChI=1S/C28H38FN5O4S/c1-19-16-34(13-14-37-19)26-24(38-18-29)5-6-25(30-26)31-27(36)22-4-3-21(32-39-20(2)17-35)15-23(22)33-11-9-28(7-8-28)10-12-33/h3-6,15,19-20,32,35H,7-14,16-18H2,1-2H3,(H,30,31,36)/t19-,20-/m1/s1
InChIKeyBDLHGYCLCLHFJQ-WOJBJXKFSA-N
XLogP4.69
TPSA99.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.71
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(fluoromethoxy)-6-[(2R)-2-methylmorpholin-4-yl]-2-pyridinyl]-4-[[(2R)-1-hydroxypropan-2-yl]sulfanylamino]benzamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(fluoromethoxy)-6-[(2R)-2-methylmorpholin-4-yl]-2-pyridinyl]-4-[[(2R)-1-hydroxypropan-2-yl]sulfanylamino]benzamide (CID 170178615) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(fluoromethoxy)-6-[(2R)-2-methylmorpholin-4-yl]-2-pyridinyl]-4-[[(2R)-1-hydroxypropan-2-yl]sulfanylamino]benzamide.
What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(fluoromethoxy)-6-[(2R)-2-methylmorpholin-4-yl]-2-pyridinyl]-4-[[(2R)-1-hydroxypropan-2-yl]sulfanylamino]benzamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(fluoromethoxy)-6-[(2R)-2-methylmorpholin-4-yl]-2-pyridinyl]-4-[[(2R)-1-hydroxypropan-2-yl]sulfanylamino]benzamide is C[C@@H]1CN(c2nc(NC(=O)c3ccc(NS[C@H](C)CO)cc3N3CCC4(CC3)CC4)ccc2OCF)CCO1.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(fluoromethoxy)-6-[(2R)-2-methylmorpholin-4-yl]-2-pyridinyl]-4-[[(2R)-1-hydroxypropan-2-yl]sulfanylamino]benzamide?
The InChIKey is BDLHGYCLCLHFJQ-WOJBJXKFSA-N. The full InChI is InChI=1S/C28H38FN5O4S/c1-19-16-34(13-14-37-19)26-24(38-18-29)5-6-25(30-26)31-27(36)22-4-3-21(32-39-20(2)17-35)15-23(22)33-11-9-28(7-8-28)10-12-33/h3-6,15,19-20,32,35H,7-14,16-18H2,1-2H3,(H,30,31,36)/t19-,20-/m1/s1.
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(fluoromethoxy)-6-[(2R)-2-methylmorpholin-4-yl]-2-pyridinyl]-4-[[(2R)-1-hydroxypropan-2-yl]sulfanylamino]benzamide?
2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(fluoromethoxy)-6-[(2R)-2-methylmorpholin-4-yl]-2-pyridinyl]-4-[[(2R)-1-hydroxypropan-2-yl]sulfanylamino]benzamide has a molecular weight of 559.71 g/mol, XLogP of 4.69, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-azaspiro[2.5]octan-6-yl)-N-[5-(fluoromethoxy)-6-[(2R)-2-methylmorpholin-4-yl]-2-pyridinyl]-4-[[(2R)-1-hydroxypropan-2-yl]sulfanylamino]benzamide is sourced from PubChem (CID 170178615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).