tert-butyl 4-chloro-7-fluoro-6-[[(3R,4R)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxan-4-yl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate

C23H31ClFN3O6 — CID 147393600

About tert-butyl 4-chloro-7-fluoro-6-[[(3R,4R)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxan-4-yl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate

tert-butyl 4-chloro-7-fluoro-6-[[(3R,4R)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxan-4-yl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate (PubChem CID 147393600) has the molecular formula C23H31ClFN3O6 and a molecular weight of 499.97 g/mol. Its IUPAC name is tert-butyl 4-chloro-7-fluoro-6-[[(3R,4R)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxan-4-yl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-chloro-7-fluoro-6-[[(3R,4R)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxan-4-yl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
• PubChem CID: 147393600
• Molecular Formula: C23H31ClFN3O6
• Molecular Weight: 499.97 g/mol
• Exact Mass: 499.19
• IUPAC Name: tert-butyl 4-chloro-7-fluoro-6-[[(3R,4R)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxan-4-yl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
• SMILES: CC(C)(C)OC(=O)C[C@H]1COCC[C@H]1Nc1nc(Cl)c2c(c1F)CN(C(=O)OC(C)(C)C)C2=O
• InChI: InChI=1S/C23H31ClFN3O6/c1-22(2,3)33-15(29)9-12-11-32-8-7-14(12)26-19-17(25)13-10-28(21(31)34-23(4,5)6)20(30)16(13)18(24)27-19/h12,14H,7-11H2,1-6H3,(H,26,27)/t12-,14+/m0/s1
• InChIKey: DNJCFWNUXWSQNX-GXTWGEPZSA-N
• XLogP: 4.31
• TPSA: 107.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.97
LogP ≤ 5	4.31
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 4-chloro-7-fluoro-6-[[(3R,4R)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxan-4-yl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate?

The IUPAC name of tert-butyl 4-chloro-7-fluoro-6-[[(3R,4R)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxan-4-yl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate (CID 147393600) is tert-butyl 4-chloro-7-fluoro-6-[[(3R,4R)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxan-4-yl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate.

What is the SMILES notation for tert-butyl 4-chloro-7-fluoro-6-[[(3R,4R)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxan-4-yl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate?

The canonical SMILES for tert-butyl 4-chloro-7-fluoro-6-[[(3R,4R)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxan-4-yl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate is CC(C)(C)OC(=O)C[C@H]1COCC[C@H]1Nc1nc(Cl)c2c(c1F)CN(C(=O)OC(C)(C)C)C2=O.

What is the InChIKey of tert-butyl 4-chloro-7-fluoro-6-[[(3R,4R)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxan-4-yl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate?

The InChIKey is DNJCFWNUXWSQNX-GXTWGEPZSA-N. The full InChI is InChI=1S/C23H31ClFN3O6/c1-22(2,3)33-15(29)9-12-11-32-8-7-14(12)26-19-17(25)13-10-28(21(31)34-23(4,5)6)20(30)16(13)18(24)27-19/h12,14H,7-11H2,1-6H3,(H,26,27)/t12-,14+/m0/s1.

What are the key properties of tert-butyl 4-chloro-7-fluoro-6-[[(3R,4R)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxan-4-yl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate?

tert-butyl 4-chloro-7-fluoro-6-[[(3R,4R)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxan-4-yl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate has a molecular weight of 499.97 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-chloro-7-fluoro-6-[[(3R,4R)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxan-4-yl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate is sourced from PubChem (CID 147393600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).