2-(difluoromethyl)-5-[(6-isocyano-2-pyridinyl)methyl]-N-[2-methoxy-3-(4-methyl-1,3-thiazol-2-yl)phenyl]-3H-pyrrolo[3,2-b]pyridin-7-amine

C26H20F2N6OS — CID 159174072

About 2-(difluoromethyl)-5-[(6-isocyano-2-pyridinyl)methyl]-N-[2-methoxy-3-(4-methyl-1,3-thiazol-2-yl)phenyl]-3H-pyrrolo[3,2-b]pyridin-7-amine

2-(difluoromethyl)-5-[(6-isocyano-2-pyridinyl)methyl]-N-[2-methoxy-3-(4-methyl-1,3-thiazol-2-yl)phenyl]-3H-pyrrolo[3,2-b]pyridin-7-amine (PubChem CID 159174072) has the molecular formula C26H20F2N6OS and a molecular weight of 502.55 g/mol. Its IUPAC name is 2-(difluoromethyl)-5-[(6-isocyano-2-pyridinyl)methyl]-N-[2-methoxy-3-(4-methyl-1,3-thiazol-2-yl)phenyl]-3H-pyrrolo[3,2-b]pyridin-7-amine.

Molecular Properties

• Compound Name: 2-(difluoromethyl)-5-[(6-isocyano-2-pyridinyl)methyl]-N-[2-methoxy-3-(4-methyl-1,3-thiazol-2-yl)phenyl]-3H-pyrrolo[3,2-b]pyridin-7-amine
• PubChem CID: 159174072
• Molecular Formula: C26H20F2N6OS
• Molecular Weight: 502.55 g/mol
• Exact Mass: 502.14
• IUPAC Name: 2-(difluoromethyl)-5-[(6-isocyano-2-pyridinyl)methyl]-N-[2-methoxy-3-(4-methyl-1,3-thiazol-2-yl)phenyl]-3H-pyrrolo[3,2-b]pyridin-7-amine
• SMILES: [C-]#[N+]c1cccc(Cc2cc(Nc3cccc(-c4nc(C)cs4)c3OC)c3c(n2)CC(C(F)F)=N3)n1
• InChI: InChI=1S/C26H20F2N6OS/c1-14-13-36-26(30-14)17-7-5-8-18(24(17)35-3)33-19-11-16(10-15-6-4-9-22(29-2)32-15)31-20-12-21(25(27)28)34-23(19)20/h4-9,11,13,25H,10,12H2,1,3H3,(H,31,33)
• InChIKey: KMBDLVHGJORGMO-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 76.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.55
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-5-[(6-isocyano-2-pyridinyl)methyl]-N-[2-methoxy-3-(4-methyl-1,3-thiazol-2-yl)phenyl]-3H-pyrrolo[3,2-b]pyridin-7-amine?

The IUPAC name of 2-(difluoromethyl)-5-[(6-isocyano-2-pyridinyl)methyl]-N-[2-methoxy-3-(4-methyl-1,3-thiazol-2-yl)phenyl]-3H-pyrrolo[3,2-b]pyridin-7-amine (CID 159174072) is 2-(difluoromethyl)-5-[(6-isocyano-2-pyridinyl)methyl]-N-[2-methoxy-3-(4-methyl-1,3-thiazol-2-yl)phenyl]-3H-pyrrolo[3,2-b]pyridin-7-amine.

What is the SMILES notation for 2-(difluoromethyl)-5-[(6-isocyano-2-pyridinyl)methyl]-N-[2-methoxy-3-(4-methyl-1,3-thiazol-2-yl)phenyl]-3H-pyrrolo[3,2-b]pyridin-7-amine?

The canonical SMILES for 2-(difluoromethyl)-5-[(6-isocyano-2-pyridinyl)methyl]-N-[2-methoxy-3-(4-methyl-1,3-thiazol-2-yl)phenyl]-3H-pyrrolo[3,2-b]pyridin-7-amine is [C-]#[N+]c1cccc(Cc2cc(Nc3cccc(-c4nc(C)cs4)c3OC)c3c(n2)CC(C(F)F)=N3)n1.

What is the InChIKey of 2-(difluoromethyl)-5-[(6-isocyano-2-pyridinyl)methyl]-N-[2-methoxy-3-(4-methyl-1,3-thiazol-2-yl)phenyl]-3H-pyrrolo[3,2-b]pyridin-7-amine?

The InChIKey is KMBDLVHGJORGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F2N6OS/c1-14-13-36-26(30-14)17-7-5-8-18(24(17)35-3)33-19-11-16(10-15-6-4-9-22(29-2)32-15)31-20-12-21(25(27)28)34-23(19)20/h4-9,11,13,25H,10,12H2,1,3H3,(H,31,33).

What are the key properties of 2-(difluoromethyl)-5-[(6-isocyano-2-pyridinyl)methyl]-N-[2-methoxy-3-(4-methyl-1,3-thiazol-2-yl)phenyl]-3H-pyrrolo[3,2-b]pyridin-7-amine?

2-(difluoromethyl)-5-[(6-isocyano-2-pyridinyl)methyl]-N-[2-methoxy-3-(4-methyl-1,3-thiazol-2-yl)phenyl]-3H-pyrrolo[3,2-b]pyridin-7-amine has a molecular weight of 502.55 g/mol, XLogP of 6.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(difluoromethyl)-5-[(6-isocyano-2-pyridinyl)methyl]-N-[2-methoxy-3-(4-methyl-1,3-thiazol-2-yl)phenyl]-3H-pyrrolo[3,2-b]pyridin-7-amine is sourced from PubChem (CID 159174072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).