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

C38H41F6N3O4 — CID 176788890

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

(3R)-3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-4-prop-1-ynylphenyl]-3-[[(2R)-2-[5-[1-[(dimethylamino)methyl]cyclopropyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid (PubChem CID 176788890) has the molecular formula C38H41F6N3O4 and a molecular weight of 717.75 g/mol. Its IUPAC name is (3R)-3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-4-prop-1-ynylphenyl]-3-[[(2R)-2-[5-[1-[(dimethylamino)methyl]cyclopropyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-4-prop-1-ynylphenyl]-3-[[(2R)-2-[5-[1-[(dimethylamino)methyl]cyclopropyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid
• PubChem CID: 176788890
• Molecular Formula: C38H41F6N3O4
• Molecular Weight: 717.75 g/mol
• Exact Mass: 717.30
• IUPAC Name: (3R)-3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-4-prop-1-ynylphenyl]-3-[[(2R)-2-[5-[1-[(dimethylamino)methyl]cyclopropyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid
• SMILES: CC#Cc1cc(F)c([C@@H](CC(=O)O)NC(=O)[C@@H](CC(C)C)n2cc(C3(CN(C)C)CC3)c(C(F)(F)F)cc2=O)c(F)c1-c1c(C)cc(F)cc1C
• InChI: InChI=1S/C38H41F6N3O4/c1-8-9-23-15-27(40)34(35(41)33(23)32-21(4)13-24(39)14-22(32)5)28(17-31(49)50)45-36(51)29(12-20(2)3)47-18-26(37(10-11-37)19-46(6)7)25(16-30(47)48)38(42,43)44/h13-16,18,20,28-29H,10-12,17,19H2,1-7H3,(H,45,51)(H,49,50)/t28-,29-/m1/s1
• InChIKey: PGXLLMIBBZFRAC-FQLXRVMXSA-N
• XLogP: 7.45
• TPSA: 91.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.75
LogP ≤ 5	7.45
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-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-4-prop-1-ynylphenyl]-3-[[(2R)-2-[5-[1-[(dimethylamino)methyl]cyclopropyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid?

The IUPAC name of (3R)-3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-4-prop-1-ynylphenyl]-3-[[(2R)-2-[5-[1-[(dimethylamino)methyl]cyclopropyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid (CID 176788890) is (3R)-3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-4-prop-1-ynylphenyl]-3-[[(2R)-2-[5-[1-[(dimethylamino)methyl]cyclopropyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid.

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

The canonical SMILES for (3R)-3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-4-prop-1-ynylphenyl]-3-[[(2R)-2-[5-[1-[(dimethylamino)methyl]cyclopropyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid is CC#Cc1cc(F)c([C@@H](CC(=O)O)NC(=O)[C@@H](CC(C)C)n2cc(C3(CN(C)C)CC3)c(C(F)(F)F)cc2=O)c(F)c1-c1c(C)cc(F)cc1C.

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

The InChIKey is PGXLLMIBBZFRAC-FQLXRVMXSA-N. The full InChI is InChI=1S/C38H41F6N3O4/c1-8-9-23-15-27(40)34(35(41)33(23)32-21(4)13-24(39)14-22(32)5)28(17-31(49)50)45-36(51)29(12-20(2)3)47-18-26(37(10-11-37)19-46(6)7)25(16-30(47)48)38(42,43)44/h13-16,18,20,28-29H,10-12,17,19H2,1-7H3,(H,45,51)(H,49,50)/t28-,29-/m1/s1.

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

(3R)-3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-4-prop-1-ynylphenyl]-3-[[(2R)-2-[5-[1-[(dimethylamino)methyl]cyclopropyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid has a molecular weight of 717.75 g/mol, XLogP of 7.45, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[2,6-difluoro-3-(4-fluoro-2,6-dimethylphenyl)-4-prop-1-ynylphenyl]-3-[[(2R)-2-[5-[1-[(dimethylamino)methyl]cyclopropyl]-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]propanoic acid is sourced from PubChem (CID 176788890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).