4-[1-[[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-3-cyclopropyl-5-fluoro-N,N-dimethylbenzamide

C31H33FN6O — CID 177353610

About 4-[1-[[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-3-cyclopropyl-5-fluoro-N,N-dimethylbenzamide

4-[1-[[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-3-cyclopropyl-5-fluoro-N,N-dimethylbenzamide (PubChem CID 177353610) has the molecular formula C31H33FN6O and a molecular weight of 524.64 g/mol. Its IUPAC name is 4-[1-[[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-3-cyclopropyl-5-fluoro-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 4-[1-[[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-3-cyclopropyl-5-fluoro-N,N-dimethylbenzamide
• PubChem CID: 177353610
• Molecular Formula: C31H33FN6O
• Molecular Weight: 524.64 g/mol
• Exact Mass: 524.27
• IUPAC Name: 4-[1-[[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-3-cyclopropyl-5-fluoro-N,N-dimethylbenzamide
• SMILES: CN(C)C(=O)c1cc(F)c(C2=CCN(Cc3cc4c(-c5ccc(N)nc5)ccnc4n3C)CC2)c(C2CC2)c1
• InChI: InChI=1S/C31H33FN6O/c1-36(2)31(39)22-14-25(19-4-5-19)29(27(32)15-22)20-9-12-38(13-10-20)18-23-16-26-24(8-11-34-30(26)37(23)3)21-6-7-28(33)35-17-21/h6-9,11,14-17,19H,4-5,10,12-13,18H2,1-3H3,(H2,33,35)
• InChIKey: XOOPJWMHJSOEIV-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 80.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.64
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-3-cyclopropyl-5-fluoro-N,N-dimethylbenzamide?

The IUPAC name of 4-[1-[[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-3-cyclopropyl-5-fluoro-N,N-dimethylbenzamide (CID 177353610) is 4-[1-[[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-3-cyclopropyl-5-fluoro-N,N-dimethylbenzamide.

What is the SMILES notation for 4-[1-[[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-3-cyclopropyl-5-fluoro-N,N-dimethylbenzamide?

The canonical SMILES for 4-[1-[[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-3-cyclopropyl-5-fluoro-N,N-dimethylbenzamide is CN(C)C(=O)c1cc(F)c(C2=CCN(Cc3cc4c(-c5ccc(N)nc5)ccnc4n3C)CC2)c(C2CC2)c1.

What is the InChIKey of 4-[1-[[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-3-cyclopropyl-5-fluoro-N,N-dimethylbenzamide?

The InChIKey is XOOPJWMHJSOEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN6O/c1-36(2)31(39)22-14-25(19-4-5-19)29(27(32)15-22)20-9-12-38(13-10-20)18-23-16-26-24(8-11-34-30(26)37(23)3)21-6-7-28(33)35-17-21/h6-9,11,14-17,19H,4-5,10,12-13,18H2,1-3H3,(H2,33,35).

What are the key properties of 4-[1-[[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-3-cyclopropyl-5-fluoro-N,N-dimethylbenzamide?

4-[1-[[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-3-cyclopropyl-5-fluoro-N,N-dimethylbenzamide has a molecular weight of 524.64 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-3-cyclopropyl-5-fluoro-N,N-dimethylbenzamide is sourced from PubChem (CID 177353610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).