tert-butyl N-[5-[7-fluoro-3-[(5-methyl-6-oxo-4,7-dihydropyrazolo[1,5-a]pyrazin-2-yl)amino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-4-methyl-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C37H45FN8O7 — CID 135342636

About tert-butyl N-[5-[7-fluoro-3-[(5-methyl-6-oxo-4,7-dihydropyrazolo[1,5-a]pyrazin-2-yl)amino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-4-methyl-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[5-[7-fluoro-3-[(5-methyl-6-oxo-4,7-dihydropyrazolo[1,5-a]pyrazin-2-yl)amino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-4-methyl-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 135342636) has the molecular formula C37H45FN8O7 and a molecular weight of 732.81 g/mol. Its IUPAC name is tert-butyl N-[5-[7-fluoro-3-[(5-methyl-6-oxo-4,7-dihydropyrazolo[1,5-a]pyrazin-2-yl)amino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-4-methyl-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[7-fluoro-3-[(5-methyl-6-oxo-4,7-dihydropyrazolo[1,5-a]pyrazin-2-yl)amino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-4-methyl-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 135342636
• Molecular Formula: C37H45FN8O7
• Molecular Weight: 732.81 g/mol
• Exact Mass: 732.34
• IUPAC Name: tert-butyl N-[5-[7-fluoro-3-[(5-methyl-6-oxo-4,7-dihydropyrazolo[1,5-a]pyrazin-2-yl)amino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-4-methyl-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: Cc1c(-c2cc3cc(Nc4cc5n(n4)CC(=O)N(C)C5)ncc3c(NC(=O)OC(C)(C)C)c2F)cncc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C37H45FN8O7/c1-20-24(15-39-17-26(20)46(33(49)52-36(5,6)7)34(50)53-37(8,9)10)23-12-21-13-27(41-28-14-22-18-44(11)29(47)19-45(22)43-28)40-16-25(21)31(30(23)38)42-32(48)51-35(2,3)4/h12-17H,18-19H2,1-11H3,(H,42,48)(H,40,41,43)
• InChIKey: WSXAWUDUKUBSRM-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 170.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	732.81
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[7-fluoro-3-[(5-methyl-6-oxo-4,7-dihydropyrazolo[1,5-a]pyrazin-2-yl)amino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-4-methyl-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[5-[7-fluoro-3-[(5-methyl-6-oxo-4,7-dihydropyrazolo[1,5-a]pyrazin-2-yl)amino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-4-methyl-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 135342636) is tert-butyl N-[5-[7-fluoro-3-[(5-methyl-6-oxo-4,7-dihydropyrazolo[1,5-a]pyrazin-2-yl)amino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-4-methyl-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[5-[7-fluoro-3-[(5-methyl-6-oxo-4,7-dihydropyrazolo[1,5-a]pyrazin-2-yl)amino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-4-methyl-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[5-[7-fluoro-3-[(5-methyl-6-oxo-4,7-dihydropyrazolo[1,5-a]pyrazin-2-yl)amino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-4-methyl-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is Cc1c(-c2cc3cc(Nc4cc5n(n4)CC(=O)N(C)C5)ncc3c(NC(=O)OC(C)(C)C)c2F)cncc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[5-[7-fluoro-3-[(5-methyl-6-oxo-4,7-dihydropyrazolo[1,5-a]pyrazin-2-yl)amino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-4-methyl-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is WSXAWUDUKUBSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45FN8O7/c1-20-24(15-39-17-26(20)46(33(49)52-36(5,6)7)34(50)53-37(8,9)10)23-12-21-13-27(41-28-14-22-18-44(11)29(47)19-45(22)43-28)40-16-25(21)31(30(23)38)42-32(48)51-35(2,3)4/h12-17H,18-19H2,1-11H3,(H,42,48)(H,40,41,43).

What are the key properties of tert-butyl N-[5-[7-fluoro-3-[(5-methyl-6-oxo-4,7-dihydropyrazolo[1,5-a]pyrazin-2-yl)amino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-4-methyl-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-[5-[7-fluoro-3-[(5-methyl-6-oxo-4,7-dihydropyrazolo[1,5-a]pyrazin-2-yl)amino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-4-methyl-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 732.81 g/mol, XLogP of 7.68, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[7-fluoro-3-[(5-methyl-6-oxo-4,7-dihydropyrazolo[1,5-a]pyrazin-2-yl)amino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-4-methyl-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 135342636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).