(2S)-2-[4-(aminomethyl)-5-(2,2-difluoroethoxy)-6-(4-fluorophenyl)-2-pyridinyl]-1,1,1-trifluoro-3-(methylamino)propan-2-ol;4-amino-3-propoxy-5-(propyliminomethyl)benzaldehyde

C32H39F6N5O4 — CID 164910497

About (2S)-2-[4-(aminomethyl)-5-(2,2-difluoroethoxy)-6-(4-fluorophenyl)-2-pyridinyl]-1,1,1-trifluoro-3-(methylamino)propan-2-ol;4-amino-3-propoxy-5-(propyliminomethyl)benzaldehyde

(2S)-2-[4-(aminomethyl)-5-(2,2-difluoroethoxy)-6-(4-fluorophenyl)-2-pyridinyl]-1,1,1-trifluoro-3-(methylamino)propan-2-ol;4-amino-3-propoxy-5-(propyliminomethyl)benzaldehyde (PubChem CID 164910497) has the molecular formula C32H39F6N5O4 and a molecular weight of 671.68 g/mol. Its IUPAC name is (2S)-2-[4-(aminomethyl)-5-(2,2-difluoroethoxy)-6-(4-fluorophenyl)-2-pyridinyl]-1,1,1-trifluoro-3-(methylamino)propan-2-ol;4-amino-3-propoxy-5-(propyliminomethyl)benzaldehyde.

Molecular Properties

• Compound Name: (2S)-2-[4-(aminomethyl)-5-(2,2-difluoroethoxy)-6-(4-fluorophenyl)-2-pyridinyl]-1,1,1-trifluoro-3-(methylamino)propan-2-ol;4-amino-3-propoxy-5-(propyliminomethyl)benzaldehyde
• PubChem CID: 164910497
• Molecular Formula: C32H39F6N5O4
• Molecular Weight: 671.68 g/mol
• Exact Mass: 671.29
• IUPAC Name: (2S)-2-[4-(aminomethyl)-5-(2,2-difluoroethoxy)-6-(4-fluorophenyl)-2-pyridinyl]-1,1,1-trifluoro-3-(methylamino)propan-2-ol;4-amino-3-propoxy-5-(propyliminomethyl)benzaldehyde
• SMILES: CCC/N=C/c1cc(C=O)cc(OCCC)c1N.CNC[C@](O)(c1cc(CN)c(OCC(F)F)c(-c2ccc(F)cc2)n1)C(F)(F)F
• InChI: InChI=1S/C18H19F6N3O2.C14H20N2O2/c1-26-9-17(28,18(22,23)24)13-6-11(7-25)16(29-8-14(20)21)15(27-13)10-2-4-12(19)5-3-10;1-3-5-16-9-12-7-11(10-17)8-13(14(12)15)18-6-4-2/h2-6,14,26,28H,7-9,25H2,1H3;7-10H,3-6,15H2,1-2H3/b;16-9+/t17-;/m0./s1
• InChIKey: JGDQCOCTBBHWLZ-ZWUMWBEHSA-N
• XLogP: 5.66
• TPSA: 145.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.68
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(aminomethyl)-5-(2,2-difluoroethoxy)-6-(4-fluorophenyl)-2-pyridinyl]-1,1,1-trifluoro-3-(methylamino)propan-2-ol;4-amino-3-propoxy-5-(propyliminomethyl)benzaldehyde?

The IUPAC name of (2S)-2-[4-(aminomethyl)-5-(2,2-difluoroethoxy)-6-(4-fluorophenyl)-2-pyridinyl]-1,1,1-trifluoro-3-(methylamino)propan-2-ol;4-amino-3-propoxy-5-(propyliminomethyl)benzaldehyde (CID 164910497) is (2S)-2-[4-(aminomethyl)-5-(2,2-difluoroethoxy)-6-(4-fluorophenyl)-2-pyridinyl]-1,1,1-trifluoro-3-(methylamino)propan-2-ol;4-amino-3-propoxy-5-(propyliminomethyl)benzaldehyde.

What is the SMILES notation for (2S)-2-[4-(aminomethyl)-5-(2,2-difluoroethoxy)-6-(4-fluorophenyl)-2-pyridinyl]-1,1,1-trifluoro-3-(methylamino)propan-2-ol;4-amino-3-propoxy-5-(propyliminomethyl)benzaldehyde?

The canonical SMILES for (2S)-2-[4-(aminomethyl)-5-(2,2-difluoroethoxy)-6-(4-fluorophenyl)-2-pyridinyl]-1,1,1-trifluoro-3-(methylamino)propan-2-ol;4-amino-3-propoxy-5-(propyliminomethyl)benzaldehyde is CCC/N=C/c1cc(C=O)cc(OCCC)c1N.CNC[C@](O)(c1cc(CN)c(OCC(F)F)c(-c2ccc(F)cc2)n1)C(F)(F)F.

What is the InChIKey of (2S)-2-[4-(aminomethyl)-5-(2,2-difluoroethoxy)-6-(4-fluorophenyl)-2-pyridinyl]-1,1,1-trifluoro-3-(methylamino)propan-2-ol;4-amino-3-propoxy-5-(propyliminomethyl)benzaldehyde?

The InChIKey is JGDQCOCTBBHWLZ-ZWUMWBEHSA-N. The full InChI is InChI=1S/C18H19F6N3O2.C14H20N2O2/c1-26-9-17(28,18(22,23)24)13-6-11(7-25)16(29-8-14(20)21)15(27-13)10-2-4-12(19)5-3-10;1-3-5-16-9-12-7-11(10-17)8-13(14(12)15)18-6-4-2/h2-6,14,26,28H,7-9,25H2,1H3;7-10H,3-6,15H2,1-2H3/b;16-9+/t17-;/m0./s1.

What are the key properties of (2S)-2-[4-(aminomethyl)-5-(2,2-difluoroethoxy)-6-(4-fluorophenyl)-2-pyridinyl]-1,1,1-trifluoro-3-(methylamino)propan-2-ol;4-amino-3-propoxy-5-(propyliminomethyl)benzaldehyde?

(2S)-2-[4-(aminomethyl)-5-(2,2-difluoroethoxy)-6-(4-fluorophenyl)-2-pyridinyl]-1,1,1-trifluoro-3-(methylamino)propan-2-ol;4-amino-3-propoxy-5-(propyliminomethyl)benzaldehyde has a molecular weight of 671.68 g/mol, XLogP of 5.66, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-(aminomethyl)-5-(2,2-difluoroethoxy)-6-(4-fluorophenyl)-2-pyridinyl]-1,1,1-trifluoro-3-(methylamino)propan-2-ol;4-amino-3-propoxy-5-(propyliminomethyl)benzaldehyde is sourced from PubChem (CID 164910497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).