3-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S)-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]-1-ethyl-5-N-hexyl-5-N-methylpyrazole-3,5-dicarboxamide

C35H47F2N5O4 — CID 25191569

About 3-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S)-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]-1-ethyl-5-N-hexyl-5-N-methylpyrazole-3,5-dicarboxamide

3-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S)-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]-1-ethyl-5-N-hexyl-5-N-methylpyrazole-3,5-dicarboxamide (PubChem CID 25191569) has the molecular formula C35H47F2N5O4 and a molecular weight of 639.79 g/mol. Its IUPAC name is 3-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S)-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]-1-ethyl-5-N-hexyl-5-N-methylpyrazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S)-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]-1-ethyl-5-N-hexyl-5-N-methylpyrazole-3,5-dicarboxamide
• PubChem CID: 25191569
• Molecular Formula: C35H47F2N5O4
• Molecular Weight: 639.79 g/mol
• Exact Mass: 639.36
• IUPAC Name: 3-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S)-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]-1-ethyl-5-N-hexyl-5-N-methylpyrazole-3,5-dicarboxamide
• SMILES: CCCCCCN(C)C(=O)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CN[C@H]2CCCc3ccc(OC)cc32)nn1CC
• InChI: InChI=1S/C35H47F2N5O4/c1-5-7-8-9-15-41(3)35(45)32-21-31(40-42(32)6-2)34(44)39-30(18-23-16-25(36)19-26(37)17-23)33(43)22-38-29-12-10-11-24-13-14-27(46-4)20-28(24)29/h13-14,16-17,19-21,29-30,33,38,43H,5-12,15,18,22H2,1-4H3,(H,39,44)/t29-,30-,33+/m0/s1
• InChIKey: FRUJREXKFADQOR-WSZLSEGOSA-N
• XLogP: 5.21
• TPSA: 108.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.79
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S)-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]-1-ethyl-5-N-hexyl-5-N-methylpyrazole-3,5-dicarboxamide?

The IUPAC name of 3-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S)-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]-1-ethyl-5-N-hexyl-5-N-methylpyrazole-3,5-dicarboxamide (CID 25191569) is 3-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S)-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]-1-ethyl-5-N-hexyl-5-N-methylpyrazole-3,5-dicarboxamide.

What is the SMILES notation for 3-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S)-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]-1-ethyl-5-N-hexyl-5-N-methylpyrazole-3,5-dicarboxamide?

The canonical SMILES for 3-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S)-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]-1-ethyl-5-N-hexyl-5-N-methylpyrazole-3,5-dicarboxamide is CCCCCCN(C)C(=O)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CN[C@H]2CCCc3ccc(OC)cc32)nn1CC.

What is the InChIKey of 3-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S)-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]-1-ethyl-5-N-hexyl-5-N-methylpyrazole-3,5-dicarboxamide?

The InChIKey is FRUJREXKFADQOR-WSZLSEGOSA-N. The full InChI is InChI=1S/C35H47F2N5O4/c1-5-7-8-9-15-41(3)35(45)32-21-31(40-42(32)6-2)34(44)39-30(18-23-16-25(36)19-26(37)17-23)33(43)22-38-29-12-10-11-24-13-14-27(46-4)20-28(24)29/h13-14,16-17,19-21,29-30,33,38,43H,5-12,15,18,22H2,1-4H3,(H,39,44)/t29-,30-,33+/m0/s1.

What are the key properties of 3-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S)-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]-1-ethyl-5-N-hexyl-5-N-methylpyrazole-3,5-dicarboxamide?

3-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S)-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]-1-ethyl-5-N-hexyl-5-N-methylpyrazole-3,5-dicarboxamide has a molecular weight of 639.79 g/mol, XLogP of 5.21, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S)-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]-1-ethyl-5-N-hexyl-5-N-methylpyrazole-3,5-dicarboxamide is sourced from PubChem (CID 25191569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).