tert-butyl 4-chloro-7-fluoro-1-methyl-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate

C24H34ClFN4O5 — CID 123658606

About tert-butyl 4-chloro-7-fluoro-1-methyl-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate

tert-butyl 4-chloro-7-fluoro-1-methyl-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate (PubChem CID 123658606) has the molecular formula C24H34ClFN4O5 and a molecular weight of 513.01 g/mol. Its IUPAC name is tert-butyl 4-chloro-7-fluoro-1-methyl-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-chloro-7-fluoro-1-methyl-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
• PubChem CID: 123658606
• Molecular Formula: C24H34ClFN4O5
• Molecular Weight: 513.01 g/mol
• Exact Mass: 512.22
• IUPAC Name: tert-butyl 4-chloro-7-fluoro-1-methyl-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
• SMILES: CC1c2c(F)c(NC3CCCCC3NC(=O)OC(C)(C)C)nc(Cl)c2C(=O)N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C24H34ClFN4O5/c1-12-15-16(20(31)30(12)22(33)35-24(5,6)7)18(25)29-19(17(15)26)27-13-10-8-9-11-14(13)28-21(32)34-23(2,3)4/h12-14H,8-11H2,1-7H3,(H,27,29)(H,28,32)
• InChIKey: RAXYPQNNQWDADP-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 109.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.01
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-1-methyl-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate?

The IUPAC name of tert-butyl 4-chloro-7-fluoro-1-methyl-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate (CID 123658606) is tert-butyl 4-chloro-7-fluoro-1-methyl-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate.

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

The canonical SMILES for tert-butyl 4-chloro-7-fluoro-1-methyl-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate is CC1c2c(F)c(NC3CCCCC3NC(=O)OC(C)(C)C)nc(Cl)c2C(=O)N1C(=O)OC(C)(C)C.

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

The InChIKey is RAXYPQNNQWDADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34ClFN4O5/c1-12-15-16(20(31)30(12)22(33)35-24(5,6)7)18(25)29-19(17(15)26)27-13-10-8-9-11-14(13)28-21(32)34-23(2,3)4/h12-14H,8-11H2,1-7H3,(H,27,29)(H,28,32).

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

tert-butyl 4-chloro-7-fluoro-1-methyl-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate has a molecular weight of 513.01 g/mol, XLogP of 5.57, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-chloro-7-fluoro-1-methyl-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate is sourced from PubChem (CID 123658606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).