2-[[3-[5-[(7,7,7-trifluoro-2-methyl-4-oxoheptan-3-yl)amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamoylamino]propanoic acid

C24H27F3N6O4 — CID 153127829

About 2-[[3-[5-[(7,7,7-trifluoro-2-methyl-4-oxoheptan-3-yl)amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamoylamino]propanoic acid

2-[[3-[5-[(7,7,7-trifluoro-2-methyl-4-oxoheptan-3-yl)amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamoylamino]propanoic acid (PubChem CID 153127829) has the molecular formula C24H27F3N6O4 and a molecular weight of 520.51 g/mol. Its IUPAC name is 2-[[3-[5-[(7,7,7-trifluoro-2-methyl-4-oxoheptan-3-yl)amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamoylamino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[3-[5-[(7,7,7-trifluoro-2-methyl-4-oxoheptan-3-yl)amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamoylamino]propanoic acid
• PubChem CID: 153127829
• Molecular Formula: C24H27F3N6O4
• Molecular Weight: 520.51 g/mol
• Exact Mass: 520.20
• IUPAC Name: 2-[[3-[5-[(7,7,7-trifluoro-2-methyl-4-oxoheptan-3-yl)amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamoylamino]propanoic acid
• SMILES: CC(NC(=O)Nc1cnc2[nH]cc(-c3cncc(NC(C(=O)CCC(F)(F)F)C(C)C)c3)c2c1)C(=O)O
• InChI: InChI=1S/C24H27F3N6O4/c1-12(2)20(19(34)4-5-24(25,26)27)32-15-6-14(8-28-9-15)18-11-30-21-17(18)7-16(10-29-21)33-23(37)31-13(3)22(35)36/h6-13,20,32H,4-5H2,1-3H3,(H,29,30)(H,35,36)(H2,31,33,37)
• InChIKey: VWDBYDXIBMOOJZ-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 149.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.51
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[5-[(7,7,7-trifluoro-2-methyl-4-oxoheptan-3-yl)amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamoylamino]propanoic acid?

The IUPAC name of 2-[[3-[5-[(7,7,7-trifluoro-2-methyl-4-oxoheptan-3-yl)amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamoylamino]propanoic acid (CID 153127829) is 2-[[3-[5-[(7,7,7-trifluoro-2-methyl-4-oxoheptan-3-yl)amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamoylamino]propanoic acid.

What is the SMILES notation for 2-[[3-[5-[(7,7,7-trifluoro-2-methyl-4-oxoheptan-3-yl)amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamoylamino]propanoic acid?

The canonical SMILES for 2-[[3-[5-[(7,7,7-trifluoro-2-methyl-4-oxoheptan-3-yl)amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamoylamino]propanoic acid is CC(NC(=O)Nc1cnc2[nH]cc(-c3cncc(NC(C(=O)CCC(F)(F)F)C(C)C)c3)c2c1)C(=O)O.

What is the InChIKey of 2-[[3-[5-[(7,7,7-trifluoro-2-methyl-4-oxoheptan-3-yl)amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamoylamino]propanoic acid?

The InChIKey is VWDBYDXIBMOOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N6O4/c1-12(2)20(19(34)4-5-24(25,26)27)32-15-6-14(8-28-9-15)18-11-30-21-17(18)7-16(10-29-21)33-23(37)31-13(3)22(35)36/h6-13,20,32H,4-5H2,1-3H3,(H,29,30)(H,35,36)(H2,31,33,37).

What are the key properties of 2-[[3-[5-[(7,7,7-trifluoro-2-methyl-4-oxoheptan-3-yl)amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamoylamino]propanoic acid?

2-[[3-[5-[(7,7,7-trifluoro-2-methyl-4-oxoheptan-3-yl)amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamoylamino]propanoic acid has a molecular weight of 520.51 g/mol, XLogP of 4.57, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[5-[(7,7,7-trifluoro-2-methyl-4-oxoheptan-3-yl)amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamoylamino]propanoic acid is sourced from PubChem (CID 153127829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).