N-[(2S,3S)-1-(3,5-difluorophenoxy)-3-hydroxy-5-[[3-(trifluoromethyl)phenyl]methylamino]pentan-2-yl]-2-[methyl-[[(2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide

C35H44F5N5O5S — CID 70234460

About N-[(2S,3S)-1-(3,5-difluorophenoxy)-3-hydroxy-5-[[3-(trifluoromethyl)phenyl]methylamino]pentan-2-yl]-2-[methyl-[[(2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide

N-[(2S,3S)-1-(3,5-difluorophenoxy)-3-hydroxy-5-[[3-(trifluoromethyl)phenyl]methylamino]pentan-2-yl]-2-[methyl-[[(2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide (PubChem CID 70234460) has the molecular formula C35H44F5N5O5S and a molecular weight of 741.82 g/mol. Its IUPAC name is N-[(2S,3S)-1-(3,5-difluorophenoxy)-3-hydroxy-5-[[3-(trifluoromethyl)phenyl]methylamino]pentan-2-yl]-2-[methyl-[[(2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-1-(3,5-difluorophenoxy)-3-hydroxy-5-[[3-(trifluoromethyl)phenyl]methylamino]pentan-2-yl]-2-[methyl-[[(2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide
• PubChem CID: 70234460
• Molecular Formula: C35H44F5N5O5S
• Molecular Weight: 741.82 g/mol
• Exact Mass: 741.30
• IUPAC Name: N-[(2S,3S)-1-(3,5-difluorophenoxy)-3-hydroxy-5-[[3-(trifluoromethyl)phenyl]methylamino]pentan-2-yl]-2-[methyl-[[(2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide
• SMILES: CC(C)S(=O)(=O)N(C)c1cc(C(=O)N[C@@H](COc2cc(F)cc(F)c2)[C@@H](O)CCNCc2cccc(C(F)(F)F)c2)cc(N(C)CC2C[C@@H]2C)n1
• InChI: InChI=1S/C35H44F5N5O5S/c1-21(2)51(48,49)45(5)33-14-24(13-32(43-33)44(4)19-25-11-22(25)3)34(47)42-30(20-50-29-16-27(36)15-28(37)17-29)31(46)9-10-41-18-23-7-6-8-26(12-23)35(38,39)40/h6-8,12-17,21-22,25,30-31,41,46H,9-11,18-20H2,1-5H3,(H,42,47)/t22-,25?,30-,31-/m0/s1
• InChIKey: ZSYZUWFOZJWZCM-SZXLXKKJSA-N
• XLogP: 5.36
• TPSA: 124.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.82
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenoxy)-3-hydroxy-5-[[3-(trifluoromethyl)phenyl]methylamino]pentan-2-yl]-2-[methyl-[[(2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide?

The IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenoxy)-3-hydroxy-5-[[3-(trifluoromethyl)phenyl]methylamino]pentan-2-yl]-2-[methyl-[[(2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide (CID 70234460) is N-[(2S,3S)-1-(3,5-difluorophenoxy)-3-hydroxy-5-[[3-(trifluoromethyl)phenyl]methylamino]pentan-2-yl]-2-[methyl-[[(2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide.

What is the SMILES notation for N-[(2S,3S)-1-(3,5-difluorophenoxy)-3-hydroxy-5-[[3-(trifluoromethyl)phenyl]methylamino]pentan-2-yl]-2-[methyl-[[(2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide?

The canonical SMILES for N-[(2S,3S)-1-(3,5-difluorophenoxy)-3-hydroxy-5-[[3-(trifluoromethyl)phenyl]methylamino]pentan-2-yl]-2-[methyl-[[(2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide is CC(C)S(=O)(=O)N(C)c1cc(C(=O)N[C@@H](COc2cc(F)cc(F)c2)[C@@H](O)CCNCc2cccc(C(F)(F)F)c2)cc(N(C)CC2C[C@@H]2C)n1.

What is the InChIKey of N-[(2S,3S)-1-(3,5-difluorophenoxy)-3-hydroxy-5-[[3-(trifluoromethyl)phenyl]methylamino]pentan-2-yl]-2-[methyl-[[(2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide?

The InChIKey is ZSYZUWFOZJWZCM-SZXLXKKJSA-N. The full InChI is InChI=1S/C35H44F5N5O5S/c1-21(2)51(48,49)45(5)33-14-24(13-32(43-33)44(4)19-25-11-22(25)3)34(47)42-30(20-50-29-16-27(36)15-28(37)17-29)31(46)9-10-41-18-23-7-6-8-26(12-23)35(38,39)40/h6-8,12-17,21-22,25,30-31,41,46H,9-11,18-20H2,1-5H3,(H,42,47)/t22-,25?,30-,31-/m0/s1.

What are the key properties of N-[(2S,3S)-1-(3,5-difluorophenoxy)-3-hydroxy-5-[[3-(trifluoromethyl)phenyl]methylamino]pentan-2-yl]-2-[methyl-[[(2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide?

N-[(2S,3S)-1-(3,5-difluorophenoxy)-3-hydroxy-5-[[3-(trifluoromethyl)phenyl]methylamino]pentan-2-yl]-2-[methyl-[[(2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide has a molecular weight of 741.82 g/mol, XLogP of 5.36, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-1-(3,5-difluorophenoxy)-3-hydroxy-5-[[3-(trifluoromethyl)phenyl]methylamino]pentan-2-yl]-2-[methyl-[[(2S)-2-methylcyclopropyl]methyl]amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide is sourced from PubChem (CID 70234460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).