tert-butyl 2-[6-fluoro-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-pyridinyl]pyrrolo[2,3-c]pyridine-1-carboxylate

C27H28FN5O4 — CID 160640988

About tert-butyl 2-[6-fluoro-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-pyridinyl]pyrrolo[2,3-c]pyridine-1-carboxylate

tert-butyl 2-[6-fluoro-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-pyridinyl]pyrrolo[2,3-c]pyridine-1-carboxylate (PubChem CID 160640988) has the molecular formula C27H28FN5O4 and a molecular weight of 505.55 g/mol. Its IUPAC name is tert-butyl 2-[6-fluoro-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-pyridinyl]pyrrolo[2,3-c]pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[6-fluoro-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-pyridinyl]pyrrolo[2,3-c]pyridine-1-carboxylate
• PubChem CID: 160640988
• Molecular Formula: C27H28FN5O4
• Molecular Weight: 505.55 g/mol
• Exact Mass: 505.21
• IUPAC Name: tert-butyl 2-[6-fluoro-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-pyridinyl]pyrrolo[2,3-c]pyridine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)Nc1ccc(-c2ccc(-c3cc4ccncc4n3C(=O)OC(C)(C)C)nc2F)cn1
• InChI: InChI=1S/C27H28FN5O4/c1-26(2,3)36-24(34)32-22-10-7-17(14-30-22)18-8-9-19(31-23(18)28)20-13-16-11-12-29-15-21(16)33(20)25(35)37-27(4,5)6/h7-15H,1-6H3,(H,30,32,34)
• InChIKey: POKYTJGFBHFUAV-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 108.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.55
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-fluoro-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-pyridinyl]pyrrolo[2,3-c]pyridine-1-carboxylate?

The IUPAC name of tert-butyl 2-[6-fluoro-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-pyridinyl]pyrrolo[2,3-c]pyridine-1-carboxylate (CID 160640988) is tert-butyl 2-[6-fluoro-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-pyridinyl]pyrrolo[2,3-c]pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[6-fluoro-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-pyridinyl]pyrrolo[2,3-c]pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[6-fluoro-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-pyridinyl]pyrrolo[2,3-c]pyridine-1-carboxylate is CC(C)(C)OC(=O)Nc1ccc(-c2ccc(-c3cc4ccncc4n3C(=O)OC(C)(C)C)nc2F)cn1.

What is the InChIKey of tert-butyl 2-[6-fluoro-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-pyridinyl]pyrrolo[2,3-c]pyridine-1-carboxylate?

The InChIKey is POKYTJGFBHFUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O4/c1-26(2,3)36-24(34)32-22-10-7-17(14-30-22)18-8-9-19(31-23(18)28)20-13-16-11-12-29-15-21(16)33(20)25(35)37-27(4,5)6/h7-15H,1-6H3,(H,30,32,34).

What are the key properties of tert-butyl 2-[6-fluoro-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-pyridinyl]pyrrolo[2,3-c]pyridine-1-carboxylate?

tert-butyl 2-[6-fluoro-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-pyridinyl]pyrrolo[2,3-c]pyridine-1-carboxylate has a molecular weight of 505.55 g/mol, XLogP of 6.43, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[6-fluoro-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-2-pyridinyl]pyrrolo[2,3-c]pyridine-1-carboxylate is sourced from PubChem (CID 160640988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).