tert-butyl 4-(1,3-dimethylthieno[2,3-d]pyrazol-5-yl)-7-fluoro-6-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate

C30H39FN6O5S — CID 86727265

About tert-butyl 4-(1,3-dimethylthieno[2,3-d]pyrazol-5-yl)-7-fluoro-6-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate

tert-butyl 4-(1,3-dimethylthieno[2,3-d]pyrazol-5-yl)-7-fluoro-6-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate (PubChem CID 86727265) has the molecular formula C30H39FN6O5S and a molecular weight of 614.74 g/mol. Its IUPAC name is tert-butyl 4-(1,3-dimethylthieno[2,3-d]pyrazol-5-yl)-7-fluoro-6-[[(1R,2S)-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-(1,3-dimethylthieno[2,3-d]pyrazol-5-yl)-7-fluoro-6-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
• PubChem CID: 86727265
• Molecular Formula: C30H39FN6O5S
• Molecular Weight: 614.74 g/mol
• Exact Mass: 614.27
• IUPAC Name: tert-butyl 4-(1,3-dimethylthieno[2,3-d]pyrazol-5-yl)-7-fluoro-6-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
• SMILES: Cc1nn(C)c2cc(-c3nc(N[C@@H]4CCCC[C@@H]4NC(=O)OC(C)(C)C)c(F)c4c3C(=O)N(C(=O)OC(C)(C)C)C4)sc12
• InChI: InChI=1S/C30H39FN6O5S/c1-15-24-19(36(8)35-15)13-20(43-24)23-21-16(14-37(26(21)38)28(40)42-30(5,6)7)22(31)25(34-23)32-17-11-9-10-12-18(17)33-27(39)41-29(2,3)4/h13,17-18H,9-12,14H2,1-8H3,(H,32,34)(H,33,39)/t17-,18+/m1/s1
• InChIKey: QKHLXFSVWBLEJE-MSOLQXFVSA-N
• XLogP: 6.28
• TPSA: 127.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.74
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1,3-dimethylthieno[2,3-d]pyrazol-5-yl)-7-fluoro-6-[[(1R,2S)-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-(1,3-dimethylthieno[2,3-d]pyrazol-5-yl)-7-fluoro-6-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate (CID 86727265) is tert-butyl 4-(1,3-dimethylthieno[2,3-d]pyrazol-5-yl)-7-fluoro-6-[[(1R,2S)-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-(1,3-dimethylthieno[2,3-d]pyrazol-5-yl)-7-fluoro-6-[[(1R,2S)-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-(1,3-dimethylthieno[2,3-d]pyrazol-5-yl)-7-fluoro-6-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate is Cc1nn(C)c2cc(-c3nc(N[C@@H]4CCCC[C@@H]4NC(=O)OC(C)(C)C)c(F)c4c3C(=O)N(C(=O)OC(C)(C)C)C4)sc12.

What is the InChIKey of tert-butyl 4-(1,3-dimethylthieno[2,3-d]pyrazol-5-yl)-7-fluoro-6-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate?

The InChIKey is QKHLXFSVWBLEJE-MSOLQXFVSA-N. The full InChI is InChI=1S/C30H39FN6O5S/c1-15-24-19(36(8)35-15)13-20(43-24)23-21-16(14-37(26(21)38)28(40)42-30(5,6)7)22(31)25(34-23)32-17-11-9-10-12-18(17)33-27(39)41-29(2,3)4/h13,17-18H,9-12,14H2,1-8H3,(H,32,34)(H,33,39)/t17-,18+/m1/s1.

What are the key properties of tert-butyl 4-(1,3-dimethylthieno[2,3-d]pyrazol-5-yl)-7-fluoro-6-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate?

tert-butyl 4-(1,3-dimethylthieno[2,3-d]pyrazol-5-yl)-7-fluoro-6-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate has a molecular weight of 614.74 g/mol, XLogP of 6.28, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(1,3-dimethylthieno[2,3-d]pyrazol-5-yl)-7-fluoro-6-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxo-1H-pyrrolo[3,4-c]pyridine-2-carboxylate is sourced from PubChem (CID 86727265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).