N-[(2S,3R)-1-[3-(2-cyclopropylethynyl)phenoxy]-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2-(cyclopropylmethylamino)-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide

C37H44F3N5O5S — CID 70234426

About N-[(2S,3R)-1-[3-(2-cyclopropylethynyl)phenoxy]-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2-(cyclopropylmethylamino)-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide

N-[(2S,3R)-1-[3-(2-cyclopropylethynyl)phenoxy]-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2-(cyclopropylmethylamino)-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide (PubChem CID 70234426) has the molecular formula C37H44F3N5O5S and a molecular weight of 727.85 g/mol. Its IUPAC name is N-[(2S,3R)-1-[3-(2-cyclopropylethynyl)phenoxy]-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2-(cyclopropylmethylamino)-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-1-[3-(2-cyclopropylethynyl)phenoxy]-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2-(cyclopropylmethylamino)-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide
• PubChem CID: 70234426
• Molecular Formula: C37H44F3N5O5S
• Molecular Weight: 727.85 g/mol
• Exact Mass: 727.30
• IUPAC Name: N-[(2S,3R)-1-[3-(2-cyclopropylethynyl)phenoxy]-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2-(cyclopropylmethylamino)-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide
• SMILES: CC(C)S(=O)(=O)N(C)c1cc(C(=O)N[C@@H](COc2cccc(C#CC3CC3)c2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(NCC2CC2)n1
• InChI: InChI=1S/C37H44F3N5O5S/c1-24(2)51(48,49)45(3)35-19-29(18-34(44-35)42-21-27-14-15-27)36(47)43-32(23-50-31-9-5-6-26(17-31)13-12-25-10-11-25)33(46)22-41-20-28-7-4-8-30(16-28)37(38,39)40/h4-9,16-19,24-25,27,32-33,41,46H,10-11,14-15,20-23H2,1-3H3,(H,42,44)(H,43,47)/t32-,33+/m0/s1
• InChIKey: BNWVZYOWJIKSTK-JHOUSYSJSA-N
• XLogP: 5.19
• TPSA: 132.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.85
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-[3-(2-cyclopropylethynyl)phenoxy]-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2-(cyclopropylmethylamino)-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide?

The IUPAC name of N-[(2S,3R)-1-[3-(2-cyclopropylethynyl)phenoxy]-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2-(cyclopropylmethylamino)-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide (CID 70234426) is N-[(2S,3R)-1-[3-(2-cyclopropylethynyl)phenoxy]-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2-(cyclopropylmethylamino)-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide.

What is the SMILES notation for N-[(2S,3R)-1-[3-(2-cyclopropylethynyl)phenoxy]-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2-(cyclopropylmethylamino)-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide?

The canonical SMILES for N-[(2S,3R)-1-[3-(2-cyclopropylethynyl)phenoxy]-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2-(cyclopropylmethylamino)-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide is CC(C)S(=O)(=O)N(C)c1cc(C(=O)N[C@@H](COc2cccc(C#CC3CC3)c2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(NCC2CC2)n1.

What is the InChIKey of N-[(2S,3R)-1-[3-(2-cyclopropylethynyl)phenoxy]-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2-(cyclopropylmethylamino)-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide?

The InChIKey is BNWVZYOWJIKSTK-JHOUSYSJSA-N. The full InChI is InChI=1S/C37H44F3N5O5S/c1-24(2)51(48,49)45(3)35-19-29(18-34(44-35)42-21-27-14-15-27)36(47)43-32(23-50-31-9-5-6-26(17-31)13-12-25-10-11-25)33(46)22-41-20-28-7-4-8-30(16-28)37(38,39)40/h4-9,16-19,24-25,27,32-33,41,46H,10-11,14-15,20-23H2,1-3H3,(H,42,44)(H,43,47)/t32-,33+/m0/s1.

What are the key properties of N-[(2S,3R)-1-[3-(2-cyclopropylethynyl)phenoxy]-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2-(cyclopropylmethylamino)-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide?

N-[(2S,3R)-1-[3-(2-cyclopropylethynyl)phenoxy]-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2-(cyclopropylmethylamino)-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide has a molecular weight of 727.85 g/mol, XLogP of 5.19, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-1-[3-(2-cyclopropylethynyl)phenoxy]-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-2-(cyclopropylmethylamino)-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide is sourced from PubChem (CID 70234426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).