N-[4-(6-azaspiro[2.5]octan-6-yl)-6-[[(2R)-1-hydroxypropan-2-yl]amino]sulfanyl-3-pyridinyl]-6-(4,4-difluoropiperidin-1-yl)-5-methoxypyridine-2-carboxamide

C27H36F2N6O3S — CID 170178559

About N-[4-(6-azaspiro[2.5]octan-6-yl)-6-[[(2R)-1-hydroxypropan-2-yl]amino]sulfanyl-3-pyridinyl]-6-(4,4-difluoropiperidin-1-yl)-5-methoxypyridine-2-carboxamide

N-[4-(6-azaspiro[2.5]octan-6-yl)-6-[[(2R)-1-hydroxypropan-2-yl]amino]sulfanyl-3-pyridinyl]-6-(4,4-difluoropiperidin-1-yl)-5-methoxypyridine-2-carboxamide (PubChem CID 170178559) has the molecular formula C27H36F2N6O3S and a molecular weight of 562.69 g/mol. Its IUPAC name is N-[4-(6-azaspiro[2.5]octan-6-yl)-6-[[(2R)-1-hydroxypropan-2-yl]amino]sulfanyl-3-pyridinyl]-6-(4,4-difluoropiperidin-1-yl)-5-methoxypyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-(6-azaspiro[2.5]octan-6-yl)-6-[[(2R)-1-hydroxypropan-2-yl]amino]sulfanyl-3-pyridinyl]-6-(4,4-difluoropiperidin-1-yl)-5-methoxypyridine-2-carboxamide
• PubChem CID: 170178559
• Molecular Formula: C27H36F2N6O3S
• Molecular Weight: 562.69 g/mol
• Exact Mass: 562.25
• IUPAC Name: N-[4-(6-azaspiro[2.5]octan-6-yl)-6-[[(2R)-1-hydroxypropan-2-yl]amino]sulfanyl-3-pyridinyl]-6-(4,4-difluoropiperidin-1-yl)-5-methoxypyridine-2-carboxamide
• SMILES: COc1ccc(C(=O)Nc2cnc(SN[C@H](C)CO)cc2N2CCC3(CC2)CC3)nc1N1CCC(F)(F)CC1
• InChI: InChI=1S/C27H36F2N6O3S/c1-18(17-36)33-39-23-15-21(34-11-7-26(5-6-26)8-12-34)20(16-30-23)32-25(37)19-3-4-22(38-2)24(31-19)35-13-9-27(28,29)10-14-35/h3-4,15-16,18,33,36H,5-14,17H2,1-2H3,(H,32,37)/t18-/m1/s1
• InChIKey: LCAJSVSYCKJAHO-GOSISDBHSA-N
• XLogP: 4.33
• TPSA: 102.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.69
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(6-azaspiro[2.5]octan-6-yl)-6-[[(2R)-1-hydroxypropan-2-yl]amino]sulfanyl-3-pyridinyl]-6-(4,4-difluoropiperidin-1-yl)-5-methoxypyridine-2-carboxamide?

The IUPAC name of N-[4-(6-azaspiro[2.5]octan-6-yl)-6-[[(2R)-1-hydroxypropan-2-yl]amino]sulfanyl-3-pyridinyl]-6-(4,4-difluoropiperidin-1-yl)-5-methoxypyridine-2-carboxamide (CID 170178559) is N-[4-(6-azaspiro[2.5]octan-6-yl)-6-[[(2R)-1-hydroxypropan-2-yl]amino]sulfanyl-3-pyridinyl]-6-(4,4-difluoropiperidin-1-yl)-5-methoxypyridine-2-carboxamide.

What is the SMILES notation for N-[4-(6-azaspiro[2.5]octan-6-yl)-6-[[(2R)-1-hydroxypropan-2-yl]amino]sulfanyl-3-pyridinyl]-6-(4,4-difluoropiperidin-1-yl)-5-methoxypyridine-2-carboxamide?

The canonical SMILES for N-[4-(6-azaspiro[2.5]octan-6-yl)-6-[[(2R)-1-hydroxypropan-2-yl]amino]sulfanyl-3-pyridinyl]-6-(4,4-difluoropiperidin-1-yl)-5-methoxypyridine-2-carboxamide is COc1ccc(C(=O)Nc2cnc(SN[C@H](C)CO)cc2N2CCC3(CC2)CC3)nc1N1CCC(F)(F)CC1.

What is the InChIKey of N-[4-(6-azaspiro[2.5]octan-6-yl)-6-[[(2R)-1-hydroxypropan-2-yl]amino]sulfanyl-3-pyridinyl]-6-(4,4-difluoropiperidin-1-yl)-5-methoxypyridine-2-carboxamide?

The InChIKey is LCAJSVSYCKJAHO-GOSISDBHSA-N. The full InChI is InChI=1S/C27H36F2N6O3S/c1-18(17-36)33-39-23-15-21(34-11-7-26(5-6-26)8-12-34)20(16-30-23)32-25(37)19-3-4-22(38-2)24(31-19)35-13-9-27(28,29)10-14-35/h3-4,15-16,18,33,36H,5-14,17H2,1-2H3,(H,32,37)/t18-/m1/s1.

What are the key properties of N-[4-(6-azaspiro[2.5]octan-6-yl)-6-[[(2R)-1-hydroxypropan-2-yl]amino]sulfanyl-3-pyridinyl]-6-(4,4-difluoropiperidin-1-yl)-5-methoxypyridine-2-carboxamide?

N-[4-(6-azaspiro[2.5]octan-6-yl)-6-[[(2R)-1-hydroxypropan-2-yl]amino]sulfanyl-3-pyridinyl]-6-(4,4-difluoropiperidin-1-yl)-5-methoxypyridine-2-carboxamide has a molecular weight of 562.69 g/mol, XLogP of 4.33, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(6-azaspiro[2.5]octan-6-yl)-6-[[(2R)-1-hydroxypropan-2-yl]amino]sulfanyl-3-pyridinyl]-6-(4,4-difluoropiperidin-1-yl)-5-methoxypyridine-2-carboxamide is sourced from PubChem (CID 170178559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).