N-[2-(6-azaspiro[2.5]octan-6-yl)-4-[[(2S)-1-hydroxypropan-2-yl]sulfanylamino]phenyl]-5-(fluoromethoxy)-6-[(2R)-2-methylmorpholin-4-yl]pyridine-2-carboxamide

C28H38FN5O4S — CID 170179413

About N-[2-(6-azaspiro[2.5]octan-6-yl)-4-[[(2S)-1-hydroxypropan-2-yl]sulfanylamino]phenyl]-5-(fluoromethoxy)-6-[(2R)-2-methylmorpholin-4-yl]pyridine-2-carboxamide

N-[2-(6-azaspiro[2.5]octan-6-yl)-4-[[(2S)-1-hydroxypropan-2-yl]sulfanylamino]phenyl]-5-(fluoromethoxy)-6-[(2R)-2-methylmorpholin-4-yl]pyridine-2-carboxamide (PubChem CID 170179413) has the molecular formula C28H38FN5O4S and a molecular weight of 559.71 g/mol. Its IUPAC name is N-[2-(6-azaspiro[2.5]octan-6-yl)-4-[[(2S)-1-hydroxypropan-2-yl]sulfanylamino]phenyl]-5-(fluoromethoxy)-6-[(2R)-2-methylmorpholin-4-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(6-azaspiro[2.5]octan-6-yl)-4-[[(2S)-1-hydroxypropan-2-yl]sulfanylamino]phenyl]-5-(fluoromethoxy)-6-[(2R)-2-methylmorpholin-4-yl]pyridine-2-carboxamide
• PubChem CID: 170179413
• Molecular Formula: C28H38FN5O4S
• Molecular Weight: 559.71 g/mol
• Exact Mass: 559.26
• IUPAC Name: N-[2-(6-azaspiro[2.5]octan-6-yl)-4-[[(2S)-1-hydroxypropan-2-yl]sulfanylamino]phenyl]-5-(fluoromethoxy)-6-[(2R)-2-methylmorpholin-4-yl]pyridine-2-carboxamide
• SMILES: C[C@@H]1CN(c2nc(C(=O)Nc3ccc(NS[C@@H](C)CO)cc3N3CCC4(CC3)CC4)ccc2OCF)CCO1
• InChI: InChI=1S/C28H38FN5O4S/c1-19-16-34(13-14-37-19)26-25(38-18-29)6-5-23(30-26)27(36)31-22-4-3-21(32-39-20(2)17-35)15-24(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,31,36)/t19-,20+/m1/s1
• InChIKey: NXEVHCROUXGETJ-UXHICEINSA-N
• XLogP: 4.69
• TPSA: 99.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.71
LogP ≤ 5	4.69
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-[2-(6-azaspiro[2.5]octan-6-yl)-4-[[(2S)-1-hydroxypropan-2-yl]sulfanylamino]phenyl]-5-(fluoromethoxy)-6-[(2R)-2-methylmorpholin-4-yl]pyridine-2-carboxamide?

The IUPAC name of N-[2-(6-azaspiro[2.5]octan-6-yl)-4-[[(2S)-1-hydroxypropan-2-yl]sulfanylamino]phenyl]-5-(fluoromethoxy)-6-[(2R)-2-methylmorpholin-4-yl]pyridine-2-carboxamide (CID 170179413) is N-[2-(6-azaspiro[2.5]octan-6-yl)-4-[[(2S)-1-hydroxypropan-2-yl]sulfanylamino]phenyl]-5-(fluoromethoxy)-6-[(2R)-2-methylmorpholin-4-yl]pyridine-2-carboxamide.

What is the SMILES notation for N-[2-(6-azaspiro[2.5]octan-6-yl)-4-[[(2S)-1-hydroxypropan-2-yl]sulfanylamino]phenyl]-5-(fluoromethoxy)-6-[(2R)-2-methylmorpholin-4-yl]pyridine-2-carboxamide?

The canonical SMILES for N-[2-(6-azaspiro[2.5]octan-6-yl)-4-[[(2S)-1-hydroxypropan-2-yl]sulfanylamino]phenyl]-5-(fluoromethoxy)-6-[(2R)-2-methylmorpholin-4-yl]pyridine-2-carboxamide is C[C@@H]1CN(c2nc(C(=O)Nc3ccc(NS[C@@H](C)CO)cc3N3CCC4(CC3)CC4)ccc2OCF)CCO1.

What is the InChIKey of N-[2-(6-azaspiro[2.5]octan-6-yl)-4-[[(2S)-1-hydroxypropan-2-yl]sulfanylamino]phenyl]-5-(fluoromethoxy)-6-[(2R)-2-methylmorpholin-4-yl]pyridine-2-carboxamide?

The InChIKey is NXEVHCROUXGETJ-UXHICEINSA-N. The full InChI is InChI=1S/C28H38FN5O4S/c1-19-16-34(13-14-37-19)26-25(38-18-29)6-5-23(30-26)27(36)31-22-4-3-21(32-39-20(2)17-35)15-24(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,31,36)/t19-,20+/m1/s1.

What are the key properties of N-[2-(6-azaspiro[2.5]octan-6-yl)-4-[[(2S)-1-hydroxypropan-2-yl]sulfanylamino]phenyl]-5-(fluoromethoxy)-6-[(2R)-2-methylmorpholin-4-yl]pyridine-2-carboxamide?

N-[2-(6-azaspiro[2.5]octan-6-yl)-4-[[(2S)-1-hydroxypropan-2-yl]sulfanylamino]phenyl]-5-(fluoromethoxy)-6-[(2R)-2-methylmorpholin-4-yl]pyridine-2-carboxamide 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 N-[2-(6-azaspiro[2.5]octan-6-yl)-4-[[(2S)-1-hydroxypropan-2-yl]sulfanylamino]phenyl]-5-(fluoromethoxy)-6-[(2R)-2-methylmorpholin-4-yl]pyridine-2-carboxamide is sourced from PubChem (CID 170179413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).