4-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)-4-(fluoromethoxy)phenyl]-6-[[(2R)-1-hydroxypropan-2-yl]sulfanylamino]pyridine-3-carboxamide

C28H36F3N5O3S — CID 170178651

About 4-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)-4-(fluoromethoxy)phenyl]-6-[[(2R)-1-hydroxypropan-2-yl]sulfanylamino]pyridine-3-carboxamide

4-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)-4-(fluoromethoxy)phenyl]-6-[[(2R)-1-hydroxypropan-2-yl]sulfanylamino]pyridine-3-carboxamide (PubChem CID 170178651) has the molecular formula C28H36F3N5O3S and a molecular weight of 579.69 g/mol. Its IUPAC name is 4-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)-4-(fluoromethoxy)phenyl]-6-[[(2R)-1-hydroxypropan-2-yl]sulfanylamino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)-4-(fluoromethoxy)phenyl]-6-[[(2R)-1-hydroxypropan-2-yl]sulfanylamino]pyridine-3-carboxamide
• PubChem CID: 170178651
• Molecular Formula: C28H36F3N5O3S
• Molecular Weight: 579.69 g/mol
• Exact Mass: 579.25
• IUPAC Name: 4-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)-4-(fluoromethoxy)phenyl]-6-[[(2R)-1-hydroxypropan-2-yl]sulfanylamino]pyridine-3-carboxamide
• SMILES: C[C@H](CO)SNc1cc(N2CCC3(CC2)CC3)c(C(=O)Nc2ccc(OCF)c(N3CCC(F)(F)CC3)c2)cn1
• InChI: InChI=1S/C28H36F3N5O3S/c1-19(17-37)40-34-25-15-22(35-10-6-27(4-5-27)7-11-35)21(16-32-25)26(38)33-20-2-3-24(39-18-29)23(14-20)36-12-8-28(30,31)9-13-36/h2-3,14-16,19,37H,4-13,17-18H2,1H3,(H,32,34)(H,33,38)/t19-/m1/s1
• InChIKey: IJEWIAXQMYSKAN-LJQANCHMSA-N
• XLogP: 5.70
• TPSA: 89.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.69
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)-4-(fluoromethoxy)phenyl]-6-[[(2R)-1-hydroxypropan-2-yl]sulfanylamino]pyridine-3-carboxamide?

The IUPAC name of 4-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)-4-(fluoromethoxy)phenyl]-6-[[(2R)-1-hydroxypropan-2-yl]sulfanylamino]pyridine-3-carboxamide (CID 170178651) is 4-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)-4-(fluoromethoxy)phenyl]-6-[[(2R)-1-hydroxypropan-2-yl]sulfanylamino]pyridine-3-carboxamide.

What is the SMILES notation for 4-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)-4-(fluoromethoxy)phenyl]-6-[[(2R)-1-hydroxypropan-2-yl]sulfanylamino]pyridine-3-carboxamide?

The canonical SMILES for 4-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)-4-(fluoromethoxy)phenyl]-6-[[(2R)-1-hydroxypropan-2-yl]sulfanylamino]pyridine-3-carboxamide is C[C@H](CO)SNc1cc(N2CCC3(CC2)CC3)c(C(=O)Nc2ccc(OCF)c(N3CCC(F)(F)CC3)c2)cn1.

What is the InChIKey of 4-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)-4-(fluoromethoxy)phenyl]-6-[[(2R)-1-hydroxypropan-2-yl]sulfanylamino]pyridine-3-carboxamide?

The InChIKey is IJEWIAXQMYSKAN-LJQANCHMSA-N. The full InChI is InChI=1S/C28H36F3N5O3S/c1-19(17-37)40-34-25-15-22(35-10-6-27(4-5-27)7-11-35)21(16-32-25)26(38)33-20-2-3-24(39-18-29)23(14-20)36-12-8-28(30,31)9-13-36/h2-3,14-16,19,37H,4-13,17-18H2,1H3,(H,32,34)(H,33,38)/t19-/m1/s1.

What are the key properties of 4-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)-4-(fluoromethoxy)phenyl]-6-[[(2R)-1-hydroxypropan-2-yl]sulfanylamino]pyridine-3-carboxamide?

4-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)-4-(fluoromethoxy)phenyl]-6-[[(2R)-1-hydroxypropan-2-yl]sulfanylamino]pyridine-3-carboxamide has a molecular weight of 579.69 g/mol, XLogP of 5.70, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)-4-(fluoromethoxy)phenyl]-6-[[(2R)-1-hydroxypropan-2-yl]sulfanylamino]pyridine-3-carboxamide is sourced from PubChem (CID 170178651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).