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

C40H43F6N3O4 — CID 176789237

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

(3R)-3-[[(2S)-2-[5-(1-cyclopropylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-5-prop-1-ynylphenyl]propanoic acid (PubChem CID 176789237) has the molecular formula C40H43F6N3O4 and a molecular weight of 743.79 g/mol. Its IUPAC name is (3R)-3-[[(2S)-2-[5-(1-cyclopropylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-5-prop-1-ynylphenyl]propanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[[(2S)-2-[5-(1-cyclopropylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-5-prop-1-ynylphenyl]propanoic acid
• PubChem CID: 176789237
• Molecular Formula: C40H43F6N3O4
• Molecular Weight: 743.79 g/mol
• Exact Mass: 743.32
• IUPAC Name: (3R)-3-[[(2S)-2-[5-(1-cyclopropylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-5-prop-1-ynylphenyl]propanoic acid
• SMILES: CC#Cc1cc(-c2c(C)cc(F)cc2C)c(F)c([C@@H](CC(=O)O)NC(=O)[C@H](CC(C)C)n2cc(C3CCN(C4CC4)CC3)c(C(F)(F)F)cc2=O)c1F
• InChI: InChI=1S/C40H43F6N3O4/c1-6-7-25-17-28(35-22(4)15-26(41)16-23(35)5)38(43)36(37(25)42)31(19-34(51)52)47-39(53)32(14-21(2)3)49-20-29(30(18-33(49)50)40(44,45)46)24-10-12-48(13-11-24)27-8-9-27/h15-18,20-21,24,27,31-32H,8-14,19H2,1-5H3,(H,47,53)(H,51,52)/t31-,32+/m1/s1
• InChIKey: SMZFFRJHFXLWSE-ZWXJPIIXSA-N
• XLogP: 8.20
• TPSA: 91.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.79
LogP ≤ 5	8.20
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 (3R)-3-[[(2S)-2-[5-(1-cyclopropylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-5-prop-1-ynylphenyl]propanoic acid?

The IUPAC name of (3R)-3-[[(2S)-2-[5-(1-cyclopropylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-5-prop-1-ynylphenyl]propanoic acid (CID 176789237) is (3R)-3-[[(2S)-2-[5-(1-cyclopropylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-5-prop-1-ynylphenyl]propanoic acid.

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

The canonical SMILES for (3R)-3-[[(2S)-2-[5-(1-cyclopropylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-5-prop-1-ynylphenyl]propanoic acid is CC#Cc1cc(-c2c(C)cc(F)cc2C)c(F)c([C@@H](CC(=O)O)NC(=O)[C@H](CC(C)C)n2cc(C3CCN(C4CC4)CC3)c(C(F)(F)F)cc2=O)c1F.

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

The InChIKey is SMZFFRJHFXLWSE-ZWXJPIIXSA-N. The full InChI is InChI=1S/C40H43F6N3O4/c1-6-7-25-17-28(35-22(4)15-26(41)16-23(35)5)38(43)36(37(25)42)31(19-34(51)52)47-39(53)32(14-21(2)3)49-20-29(30(18-33(49)50)40(44,45)46)24-10-12-48(13-11-24)27-8-9-27/h15-18,20-21,24,27,31-32H,8-14,19H2,1-5H3,(H,47,53)(H,51,52)/t31-,32+/m1/s1.

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

(3R)-3-[[(2S)-2-[5-(1-cyclopropylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-5-prop-1-ynylphenyl]propanoic acid has a molecular weight of 743.79 g/mol, XLogP of 8.20, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[(2S)-2-[5-(1-cyclopropylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-5-prop-1-ynylphenyl]propanoic acid is sourced from PubChem (CID 176789237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).