2-fluoro-6-[[2-[2-methyl-4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-1H-pyrrolo[2,3-c]pyridin-4-yl]amino]benzamide

C29H31FN6O — CID 68774927

About 2-fluoro-6-[[2-[2-methyl-4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-1H-pyrrolo[2,3-c]pyridin-4-yl]amino]benzamide

2-fluoro-6-[[2-[2-methyl-4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-1H-pyrrolo[2,3-c]pyridin-4-yl]amino]benzamide (PubChem CID 68774927) has the molecular formula C29H31FN6O and a molecular weight of 498.61 g/mol. Its IUPAC name is 2-fluoro-6-[[2-[2-methyl-4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-1H-pyrrolo[2,3-c]pyridin-4-yl]amino]benzamide.

Molecular Properties

• Compound Name: 2-fluoro-6-[[2-[2-methyl-4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-1H-pyrrolo[2,3-c]pyridin-4-yl]amino]benzamide
• PubChem CID: 68774927
• Molecular Formula: C29H31FN6O
• Molecular Weight: 498.61 g/mol
• Exact Mass: 498.25
• IUPAC Name: 2-fluoro-6-[[2-[2-methyl-4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-1H-pyrrolo[2,3-c]pyridin-4-yl]amino]benzamide
• SMILES: CCCN1CCC=C(c2ccc(Nc3cc4c(Nc5cccc(F)c5C(N)=O)cncc4[nH]3)c(C)c2)C1
• InChI: InChI=1S/C29H31FN6O/c1-3-11-36-12-5-6-20(17-36)19-9-10-23(18(2)13-19)34-27-14-21-25(15-32-16-26(21)35-27)33-24-8-4-7-22(30)28(24)29(31)37/h4,6-10,13-16,33-35H,3,5,11-12,17H2,1-2H3,(H2,31,37)
• InChIKey: UZMYEUOKKLEUBG-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 99.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.61
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[[2-[2-methyl-4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-1H-pyrrolo[2,3-c]pyridin-4-yl]amino]benzamide?

The IUPAC name of 2-fluoro-6-[[2-[2-methyl-4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-1H-pyrrolo[2,3-c]pyridin-4-yl]amino]benzamide (CID 68774927) is 2-fluoro-6-[[2-[2-methyl-4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-1H-pyrrolo[2,3-c]pyridin-4-yl]amino]benzamide.

What is the SMILES notation for 2-fluoro-6-[[2-[2-methyl-4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-1H-pyrrolo[2,3-c]pyridin-4-yl]amino]benzamide?

The canonical SMILES for 2-fluoro-6-[[2-[2-methyl-4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-1H-pyrrolo[2,3-c]pyridin-4-yl]amino]benzamide is CCCN1CCC=C(c2ccc(Nc3cc4c(Nc5cccc(F)c5C(N)=O)cncc4[nH]3)c(C)c2)C1.

What is the InChIKey of 2-fluoro-6-[[2-[2-methyl-4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-1H-pyrrolo[2,3-c]pyridin-4-yl]amino]benzamide?

The InChIKey is UZMYEUOKKLEUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN6O/c1-3-11-36-12-5-6-20(17-36)19-9-10-23(18(2)13-19)34-27-14-21-25(15-32-16-26(21)35-27)33-24-8-4-7-22(30)28(24)29(31)37/h4,6-10,13-16,33-35H,3,5,11-12,17H2,1-2H3,(H2,31,37).

What are the key properties of 2-fluoro-6-[[2-[2-methyl-4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-1H-pyrrolo[2,3-c]pyridin-4-yl]amino]benzamide?

2-fluoro-6-[[2-[2-methyl-4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-1H-pyrrolo[2,3-c]pyridin-4-yl]amino]benzamide has a molecular weight of 498.61 g/mol, XLogP of 6.10, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-6-[[2-[2-methyl-4-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)anilino]-1H-pyrrolo[2,3-c]pyridin-4-yl]amino]benzamide is sourced from PubChem (CID 68774927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).