4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-fluoro-3-methylbenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(5-fluoro-3-pyridinyl)-4,4-dimethylpentanoyl]amino]propyl]-2-fluoro-3-methylbenzamide;(3R)-3-(5-fluoro-3-pyridinyl)-4,4-dimethylpentanoic acid

C50H70F4N8O5 — CID 167615053

IUPAC4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-fluoro-3-methylbenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(5-fluoro-3-pyridinyl)-4,4-dimethylpentanoyl]amino]propyl]-2-fluoro-3-methylbenzamide;(3R)-3-(5-fluoro-3-pyridinyl)-4,4-dimethylpentanoic acid
SMILESCC(C)(C)[C@@H](CC(=O)O)c1cncc(F)c1.Cc1c(C[C@@H](CN)N(C)C)ccc(C(N)=O)c1F.Cc1c(C[C@@H](CNC(=O)C[C@@H](c2cncc(F)c2)C(C)(C)C)N(C)C)ccc(C(N)=O)c1F
InChIInChI=1S/C25H34F2N4O2.C13H20FN3O.C12H16FNO2/c1-15-16(7-8-20(23(15)27)24(28)33)10-19(31(5)6)14-30-22(32)11-21(25(2,3)4)17-9-18(26)13-29-12-17;1-8-9(6-10(7-15)17(2)3)4-5-11(12(8)14)13(16)18;1-12(2,3)10(5-11(15)16)8-4-9(13)7-14-6-8/h7-9,12-13,19,21H,10-11,14H2,1-6H3,(H2,28,33)(H,30,32);4-5,10H,6-7,15H2,1-3H3,(H2,16,18);4,6-7,10H,5H2,1-3H3,(H,15,16)/t19-,21-;2*10-/m000/s1
InChIKeyLPUSVFWIYTWXRA-JEIYFJRISA-N
MW939.15 g/mol
LogP7.07
Rot. Bonds17

About 4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-fluoro-3-methylbenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(5-fluoro-3-pyridinyl)-4,4-dimethylpentanoyl]amino]propyl]-2-fluoro-3-methylbenzamide;(3R)-3-(5-fluoro-3-pyridinyl)-4,4-dimethylpentanoic acid

4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-fluoro-3-methylbenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(5-fluoro-3-pyridinyl)-4,4-dimethylpentanoyl]amino]propyl]-2-fluoro-3-methylbenzamide;(3R)-3-(5-fluoro-3-pyridinyl)-4,4-dimethylpentanoic acid (PubChem CID 167615053) has the molecular formula C50H70F4N8O5 and a molecular weight of 939.15 g/mol. Its IUPAC name is 4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-fluoro-3-methylbenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(5-fluoro-3-pyridinyl)-4,4-dimethylpentanoyl]amino]propyl]-2-fluoro-3-methylbenzamide;(3R)-3-(5-fluoro-3-pyridinyl)-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-fluoro-3-methylbenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(5-fluoro-3-pyridinyl)-4,4-dimethylpentanoyl]amino]propyl]-2-fluoro-3-methylbenzamide;(3R)-3-(5-fluoro-3-pyridinyl)-4,4-dimethylpentanoic acid
PubChem CID167615053
Molecular FormulaC50H70F4N8O5
Molecular Weight939.15 g/mol
Exact Mass938.54
IUPAC Name4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-fluoro-3-methylbenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(5-fluoro-3-pyridinyl)-4,4-dimethylpentanoyl]amino]propyl]-2-fluoro-3-methylbenzamide;(3R)-3-(5-fluoro-3-pyridinyl)-4,4-dimethylpentanoic acid
SMILESCC(C)(C)[C@@H](CC(=O)O)c1cncc(F)c1.Cc1c(C[C@@H](CN)N(C)C)ccc(C(N)=O)c1F.Cc1c(C[C@@H](CNC(=O)C[C@@H](c2cncc(F)c2)C(C)(C)C)N(C)C)ccc(C(N)=O)c1F
InChIInChI=1S/C25H34F2N4O2.C13H20FN3O.C12H16FNO2/c1-15-16(7-8-20(23(15)27)24(28)33)10-19(31(5)6)14-30-22(32)11-21(25(2,3)4)17-9-18(26)13-29-12-17;1-8-9(6-10(7-15)17(2)3)4-5-11(12(8)14)13(16)18;1-12(2,3)10(5-11(15)16)8-4-9(13)7-14-6-8/h7-9,12-13,19,21H,10-11,14H2,1-6H3,(H2,28,33)(H,30,32);4-5,10H,6-7,15H2,1-3H3,(H2,16,18);4,6-7,10H,5H2,1-3H3,(H,15,16)/t19-,21-;2*10-/m000/s1
InChIKeyLPUSVFWIYTWXRA-JEIYFJRISA-N
XLogP7.07
TPSA210.86 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500939.15
LogP ≤ 57.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-fluoro-3-methylbenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(5-fluoro-3-pyridinyl)-4,4-dimethylpentanoyl]amino]propyl]-2-fluoro-3-methylbenzamide;(3R)-3-(5-fluoro-3-pyridinyl)-4,4-dimethylpentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-fluoro-3-methylbenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(5-fluoro-3-pyridinyl)-4,4-dimethylpentanoyl]amino]propyl]-2-fluoro-3-methylbenzamide;(3R)-3-(5-fluoro-3-pyridinyl)-4,4-dimethylpentanoic acid?
The IUPAC name of 4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-fluoro-3-methylbenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(5-fluoro-3-pyridinyl)-4,4-dimethylpentanoyl]amino]propyl]-2-fluoro-3-methylbenzamide;(3R)-3-(5-fluoro-3-pyridinyl)-4,4-dimethylpentanoic acid (CID 167615053) is 4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-fluoro-3-methylbenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(5-fluoro-3-pyridinyl)-4,4-dimethylpentanoyl]amino]propyl]-2-fluoro-3-methylbenzamide;(3R)-3-(5-fluoro-3-pyridinyl)-4,4-dimethylpentanoic acid.
What is the SMILES notation for 4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-fluoro-3-methylbenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(5-fluoro-3-pyridinyl)-4,4-dimethylpentanoyl]amino]propyl]-2-fluoro-3-methylbenzamide;(3R)-3-(5-fluoro-3-pyridinyl)-4,4-dimethylpentanoic acid?
The canonical SMILES for 4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-fluoro-3-methylbenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(5-fluoro-3-pyridinyl)-4,4-dimethylpentanoyl]amino]propyl]-2-fluoro-3-methylbenzamide;(3R)-3-(5-fluoro-3-pyridinyl)-4,4-dimethylpentanoic acid is CC(C)(C)[C@@H](CC(=O)O)c1cncc(F)c1.Cc1c(C[C@@H](CN)N(C)C)ccc(C(N)=O)c1F.Cc1c(C[C@@H](CNC(=O)C[C@@H](c2cncc(F)c2)C(C)(C)C)N(C)C)ccc(C(N)=O)c1F.
What is the InChIKey of 4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-fluoro-3-methylbenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(5-fluoro-3-pyridinyl)-4,4-dimethylpentanoyl]amino]propyl]-2-fluoro-3-methylbenzamide;(3R)-3-(5-fluoro-3-pyridinyl)-4,4-dimethylpentanoic acid?
The InChIKey is LPUSVFWIYTWXRA-JEIYFJRISA-N. The full InChI is InChI=1S/C25H34F2N4O2.C13H20FN3O.C12H16FNO2/c1-15-16(7-8-20(23(15)27)24(28)33)10-19(31(5)6)14-30-22(32)11-21(25(2,3)4)17-9-18(26)13-29-12-17;1-8-9(6-10(7-15)17(2)3)4-5-11(12(8)14)13(16)18;1-12(2,3)10(5-11(15)16)8-4-9(13)7-14-6-8/h7-9,12-13,19,21H,10-11,14H2,1-6H3,(H2,28,33)(H,30,32);4-5,10H,6-7,15H2,1-3H3,(H2,16,18);4,6-7,10H,5H2,1-3H3,(H,15,16)/t19-,21-;2*10-/m000/s1.
What are the key properties of 4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-fluoro-3-methylbenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(5-fluoro-3-pyridinyl)-4,4-dimethylpentanoyl]amino]propyl]-2-fluoro-3-methylbenzamide;(3R)-3-(5-fluoro-3-pyridinyl)-4,4-dimethylpentanoic acid?
4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-fluoro-3-methylbenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(5-fluoro-3-pyridinyl)-4,4-dimethylpentanoyl]amino]propyl]-2-fluoro-3-methylbenzamide;(3R)-3-(5-fluoro-3-pyridinyl)-4,4-dimethylpentanoic acid has a molecular weight of 939.15 g/mol, XLogP of 7.07, 17 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-fluoro-3-methylbenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(5-fluoro-3-pyridinyl)-4,4-dimethylpentanoyl]amino]propyl]-2-fluoro-3-methylbenzamide;(3R)-3-(5-fluoro-3-pyridinyl)-4,4-dimethylpentanoic acid is sourced from PubChem (CID 167615053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).