(3S)-3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-5-prop-1-ynylphenyl]-3-[[(2S)-4-methyl-2-[5-(1-methylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid

C38H41F6N3O4 — CID 176789286

About (3S)-3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-5-prop-1-ynylphenyl]-3-[[(2S)-4-methyl-2-[5-(1-methylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid

(3S)-3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-5-prop-1-ynylphenyl]-3-[[(2S)-4-methyl-2-[5-(1-methylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid (PubChem CID 176789286) has the molecular formula C38H41F6N3O4 and a molecular weight of 717.75 g/mol. Its IUPAC name is (3S)-3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-5-prop-1-ynylphenyl]-3-[[(2S)-4-methyl-2-[5-(1-methylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-5-prop-1-ynylphenyl]-3-[[(2S)-4-methyl-2-[5-(1-methylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid
• PubChem CID: 176789286
• Molecular Formula: C38H41F6N3O4
• Molecular Weight: 717.75 g/mol
• Exact Mass: 717.30
• IUPAC Name: (3S)-3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-5-prop-1-ynylphenyl]-3-[[(2S)-4-methyl-2-[5-(1-methylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid
• SMILES: CC#Cc1cc(-c2c(C)cc(F)cc2C)c(F)c([C@H](CC(=O)O)NC(=O)C(CC(C)C)n2cc(C3CCN(C)CC3)c(C(F)(F)F)cc2=O)c1F
• InChI: InChI=1S/C38H41F6N3O4/c1-7-8-24-16-26(33-21(4)14-25(39)15-22(33)5)36(41)34(35(24)40)29(18-32(49)50)45-37(51)30(13-20(2)3)47-19-27(23-9-11-46(6)12-10-23)28(17-31(47)48)38(42,43)44/h14-17,19-20,23,29-30H,9-13,18H2,1-6H3,(H,45,51)(H,49,50)/t29-,30?/m0/s1
• InChIKey: BSEUOGNGRXDXNX-UFXYQILXSA-N
• XLogP: 7.67
• TPSA: 91.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.75
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-5-prop-1-ynylphenyl]-3-[[(2S)-4-methyl-2-[5-(1-methylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid?

The IUPAC name of (3S)-3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-5-prop-1-ynylphenyl]-3-[[(2S)-4-methyl-2-[5-(1-methylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid (CID 176789286) is (3S)-3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-5-prop-1-ynylphenyl]-3-[[(2S)-4-methyl-2-[5-(1-methylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid.

What is the SMILES notation for (3S)-3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-5-prop-1-ynylphenyl]-3-[[(2S)-4-methyl-2-[5-(1-methylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid?

The canonical SMILES for (3S)-3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-5-prop-1-ynylphenyl]-3-[[(2S)-4-methyl-2-[5-(1-methylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid is CC#Cc1cc(-c2c(C)cc(F)cc2C)c(F)c([C@H](CC(=O)O)NC(=O)C(CC(C)C)n2cc(C3CCN(C)CC3)c(C(F)(F)F)cc2=O)c1F.

What is the InChIKey of (3S)-3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-5-prop-1-ynylphenyl]-3-[[(2S)-4-methyl-2-[5-(1-methylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid?

The InChIKey is BSEUOGNGRXDXNX-UFXYQILXSA-N. The full InChI is InChI=1S/C38H41F6N3O4/c1-7-8-24-16-26(33-21(4)14-25(39)15-22(33)5)36(41)34(35(24)40)29(18-32(49)50)45-37(51)30(13-20(2)3)47-19-27(23-9-11-46(6)12-10-23)28(17-31(47)48)38(42,43)44/h14-17,19-20,23,29-30H,9-13,18H2,1-6H3,(H,45,51)(H,49,50)/t29-,30?/m0/s1.

What are the key properties of (3S)-3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-5-prop-1-ynylphenyl]-3-[[(2S)-4-methyl-2-[5-(1-methylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid?

(3S)-3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-5-prop-1-ynylphenyl]-3-[[(2S)-4-methyl-2-[5-(1-methylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid has a molecular weight of 717.75 g/mol, XLogP of 7.67, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-5-prop-1-ynylphenyl]-3-[[(2S)-4-methyl-2-[5-(1-methylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoic acid is sourced from PubChem (CID 176789286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).