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

C31H37FN4O5S — CID 159715809

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

tert-butyl 7-fluoro-6-[[(1R,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]amino]-3-oxo-4-thieno[2,3-b]pyridin-2-yl-1H-pyrrolo[3,4-c]pyridine-2-carboxylate (PubChem CID 159715809) has the molecular formula C31H37FN4O5S and a molecular weight of 596.73 g/mol. Its IUPAC name is tert-butyl 7-fluoro-6-[[(1R,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]amino]-3-oxo-4-thieno[2,3-b]pyridin-2-yl-1H-pyrrolo[3,4-c]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-fluoro-6-[[(1R,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]amino]-3-oxo-4-thieno[2,3-b]pyridin-2-yl-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
• PubChem CID: 159715809
• Molecular Formula: C31H37FN4O5S
• Molecular Weight: 596.73 g/mol
• Exact Mass: 596.25
• IUPAC Name: tert-butyl 7-fluoro-6-[[(1R,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]amino]-3-oxo-4-thieno[2,3-b]pyridin-2-yl-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
• SMILES: CC(C)(C)OC(=O)C[C@H]1CCCC[C@H]1Nc1nc(-c2cc3cccnc3s2)c2c(c1F)CN(C(=O)OC(C)(C)C)C2=O
• InChI: InChI=1S/C31H37FN4O5S/c1-30(2,3)40-22(37)15-17-10-7-8-12-20(17)34-26-24(32)19-16-36(29(39)41-31(4,5)6)28(38)23(19)25(35-26)21-14-18-11-9-13-33-27(18)42-21/h9,11,13-14,17,20H,7-8,10,12,15-16H2,1-6H3,(H,34,35)/t17-,20-/m1/s1
• InChIKey: MZKKPRSVOYRUAE-YLJYHZDGSA-N
• XLogP: 7.09
• TPSA: 110.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.73
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-fluoro-6-[[(1R,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]amino]-3-oxo-4-thieno[2,3-b]pyridin-2-yl-1H-pyrrolo[3,4-c]pyridine-2-carboxylate?

The IUPAC name of tert-butyl 7-fluoro-6-[[(1R,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]amino]-3-oxo-4-thieno[2,3-b]pyridin-2-yl-1H-pyrrolo[3,4-c]pyridine-2-carboxylate (CID 159715809) is tert-butyl 7-fluoro-6-[[(1R,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]amino]-3-oxo-4-thieno[2,3-b]pyridin-2-yl-1H-pyrrolo[3,4-c]pyridine-2-carboxylate.

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

The canonical SMILES for tert-butyl 7-fluoro-6-[[(1R,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]amino]-3-oxo-4-thieno[2,3-b]pyridin-2-yl-1H-pyrrolo[3,4-c]pyridine-2-carboxylate is CC(C)(C)OC(=O)C[C@H]1CCCC[C@H]1Nc1nc(-c2cc3cccnc3s2)c2c(c1F)CN(C(=O)OC(C)(C)C)C2=O.

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

The InChIKey is MZKKPRSVOYRUAE-YLJYHZDGSA-N. The full InChI is InChI=1S/C31H37FN4O5S/c1-30(2,3)40-22(37)15-17-10-7-8-12-20(17)34-26-24(32)19-16-36(29(39)41-31(4,5)6)28(38)23(19)25(35-26)21-14-18-11-9-13-33-27(18)42-21/h9,11,13-14,17,20H,7-8,10,12,15-16H2,1-6H3,(H,34,35)/t17-,20-/m1/s1.

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

tert-butyl 7-fluoro-6-[[(1R,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]amino]-3-oxo-4-thieno[2,3-b]pyridin-2-yl-1H-pyrrolo[3,4-c]pyridine-2-carboxylate has a molecular weight of 596.73 g/mol, XLogP of 7.09, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-fluoro-6-[[(1R,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]amino]-3-oxo-4-thieno[2,3-b]pyridin-2-yl-1H-pyrrolo[3,4-c]pyridine-2-carboxylate is sourced from PubChem (CID 159715809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).