2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4,4-difluoropiperidin-1-yl)-5-(fluoromethoxy)-2-pyridinyl]-4-[[(2R)-1-hydroxypropan-2-yl]amino]sulfanylbenzamide

C28H36F3N5O3S — CID 170178623

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4,4-difluoropiperidin-1-yl)-5-(fluoromethoxy)-2-pyridinyl]-4-[[(2R)-1-hydroxypropan-2-yl]amino]sulfanylbenzamide
SMILESC[C@H](CO)NSc1ccc(C(=O)Nc2ccc(OCF)c(N3CCC(F)(F)CC3)n2)c(N2CCC3(CC2)CC3)c1
InChIInChI=1S/C28H36F3N5O3S/c1-19(17-37)34-40-20-2-3-21(22(16-20)35-12-8-27(6-7-27)9-13-35)26(38)33-24-5-4-23(39-18-29)25(32-24)36-14-10-28(30,31)11-15-36/h2-5,16,19,34,37H,6-15,17-18H2,1H3,(H,32,33,38)/t19-/m1/s1
InChIKeyCMJIZXPTGZNUCF-LJQANCHMSA-N
MW579.69 g/mol
LogP5.23
Rot. Bonds10

About 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4,4-difluoropiperidin-1-yl)-5-(fluoromethoxy)-2-pyridinyl]-4-[[(2R)-1-hydroxypropan-2-yl]amino]sulfanylbenzamide

2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4,4-difluoropiperidin-1-yl)-5-(fluoromethoxy)-2-pyridinyl]-4-[[(2R)-1-hydroxypropan-2-yl]amino]sulfanylbenzamide (PubChem CID 170178623) has the molecular formula C28H36F3N5O3S and a molecular weight of 579.69 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4,4-difluoropiperidin-1-yl)-5-(fluoromethoxy)-2-pyridinyl]-4-[[(2R)-1-hydroxypropan-2-yl]amino]sulfanylbenzamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4,4-difluoropiperidin-1-yl)-5-(fluoromethoxy)-2-pyridinyl]-4-[[(2R)-1-hydroxypropan-2-yl]amino]sulfanylbenzamide
PubChem CID170178623
Molecular FormulaC28H36F3N5O3S
Molecular Weight579.69 g/mol
Exact Mass579.25
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4,4-difluoropiperidin-1-yl)-5-(fluoromethoxy)-2-pyridinyl]-4-[[(2R)-1-hydroxypropan-2-yl]amino]sulfanylbenzamide
SMILESC[C@H](CO)NSc1ccc(C(=O)Nc2ccc(OCF)c(N3CCC(F)(F)CC3)n2)c(N2CCC3(CC2)CC3)c1
InChIInChI=1S/C28H36F3N5O3S/c1-19(17-37)34-40-20-2-3-21(22(16-20)35-12-8-27(6-7-27)9-13-35)26(38)33-24-5-4-23(39-18-29)25(32-24)36-14-10-28(30,31)11-15-36/h2-5,16,19,34,37H,6-15,17-18H2,1H3,(H,32,33,38)/t19-/m1/s1
InChIKeyCMJIZXPTGZNUCF-LJQANCHMSA-N
XLogP5.23
TPSA89.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.69
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[6-(4,4-difluoropiperidin-1-yl)-5-(fluoromethoxy)-2-pyridinyl]-4-[[(2R)-1-hydroxypropan-2-yl]amino]sulfanylbenzamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4,4-difluoropiperidin-1-yl)-5-(fluoromethoxy)-2-pyridinyl]-4-[[(2R)-1-hydroxypropan-2-yl]amino]sulfanylbenzamide (CID 170178623) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4,4-difluoropiperidin-1-yl)-5-(fluoromethoxy)-2-pyridinyl]-4-[[(2R)-1-hydroxypropan-2-yl]amino]sulfanylbenzamide.
What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4,4-difluoropiperidin-1-yl)-5-(fluoromethoxy)-2-pyridinyl]-4-[[(2R)-1-hydroxypropan-2-yl]amino]sulfanylbenzamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4,4-difluoropiperidin-1-yl)-5-(fluoromethoxy)-2-pyridinyl]-4-[[(2R)-1-hydroxypropan-2-yl]amino]sulfanylbenzamide is C[C@H](CO)NSc1ccc(C(=O)Nc2ccc(OCF)c(N3CCC(F)(F)CC3)n2)c(N2CCC3(CC2)CC3)c1.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4,4-difluoropiperidin-1-yl)-5-(fluoromethoxy)-2-pyridinyl]-4-[[(2R)-1-hydroxypropan-2-yl]amino]sulfanylbenzamide?
The InChIKey is CMJIZXPTGZNUCF-LJQANCHMSA-N. The full InChI is InChI=1S/C28H36F3N5O3S/c1-19(17-37)34-40-20-2-3-21(22(16-20)35-12-8-27(6-7-27)9-13-35)26(38)33-24-5-4-23(39-18-29)25(32-24)36-14-10-28(30,31)11-15-36/h2-5,16,19,34,37H,6-15,17-18H2,1H3,(H,32,33,38)/t19-/m1/s1.
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4,4-difluoropiperidin-1-yl)-5-(fluoromethoxy)-2-pyridinyl]-4-[[(2R)-1-hydroxypropan-2-yl]amino]sulfanylbenzamide?
2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4,4-difluoropiperidin-1-yl)-5-(fluoromethoxy)-2-pyridinyl]-4-[[(2R)-1-hydroxypropan-2-yl]amino]sulfanylbenzamide has a molecular weight of 579.69 g/mol, XLogP of 5.23, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4,4-difluoropiperidin-1-yl)-5-(fluoromethoxy)-2-pyridinyl]-4-[[(2R)-1-hydroxypropan-2-yl]amino]sulfanylbenzamide is sourced from PubChem (CID 170178623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).