tert-butyl 5-[5-(dimethylamino)-3-pyridinyl]-3-[4-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-c]pyridin-2-yl]pyrazolo[3,4-c]pyridine-1-carboxylate

C36H36FN7O4 — CID 135287101

About tert-butyl 5-[5-(dimethylamino)-3-pyridinyl]-3-[4-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-c]pyridin-2-yl]pyrazolo[3,4-c]pyridine-1-carboxylate

tert-butyl 5-[5-(dimethylamino)-3-pyridinyl]-3-[4-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-c]pyridin-2-yl]pyrazolo[3,4-c]pyridine-1-carboxylate (PubChem CID 135287101) has the molecular formula C36H36FN7O4 and a molecular weight of 649.73 g/mol. Its IUPAC name is tert-butyl 5-[5-(dimethylamino)-3-pyridinyl]-3-[4-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-c]pyridin-2-yl]pyrazolo[3,4-c]pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[5-(dimethylamino)-3-pyridinyl]-3-[4-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-c]pyridin-2-yl]pyrazolo[3,4-c]pyridine-1-carboxylate
• PubChem CID: 135287101
• Molecular Formula: C36H36FN7O4
• Molecular Weight: 649.73 g/mol
• Exact Mass: 649.28
• IUPAC Name: tert-butyl 5-[5-(dimethylamino)-3-pyridinyl]-3-[4-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-c]pyridin-2-yl]pyrazolo[3,4-c]pyridine-1-carboxylate
• SMILES: CN(C)c1cncc(-c2cc3c(-c4cc5c(-c6cccc(F)c6)cncc5n4C(=O)OC(C)(C)C)nn(C(=O)OC(C)(C)C)c3cn2)c1
• InChI: InChI=1S/C36H36FN7O4/c1-35(2,3)47-33(45)43-29(15-25-27(18-39-19-30(25)43)21-10-9-11-23(37)12-21)32-26-14-28(22-13-24(42(7)8)17-38-16-22)40-20-31(26)44(41-32)34(46)48-36(4,5)6/h9-20H,1-8H3
• InChIKey: QANASFVMCYWSPZ-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 117.26 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	649.73
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[5-(dimethylamino)-3-pyridinyl]-3-[4-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-c]pyridin-2-yl]pyrazolo[3,4-c]pyridine-1-carboxylate?

The IUPAC name of tert-butyl 5-[5-(dimethylamino)-3-pyridinyl]-3-[4-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-c]pyridin-2-yl]pyrazolo[3,4-c]pyridine-1-carboxylate (CID 135287101) is tert-butyl 5-[5-(dimethylamino)-3-pyridinyl]-3-[4-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-c]pyridin-2-yl]pyrazolo[3,4-c]pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 5-[5-(dimethylamino)-3-pyridinyl]-3-[4-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-c]pyridin-2-yl]pyrazolo[3,4-c]pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 5-[5-(dimethylamino)-3-pyridinyl]-3-[4-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-c]pyridin-2-yl]pyrazolo[3,4-c]pyridine-1-carboxylate is CN(C)c1cncc(-c2cc3c(-c4cc5c(-c6cccc(F)c6)cncc5n4C(=O)OC(C)(C)C)nn(C(=O)OC(C)(C)C)c3cn2)c1.

What is the InChIKey of tert-butyl 5-[5-(dimethylamino)-3-pyridinyl]-3-[4-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-c]pyridin-2-yl]pyrazolo[3,4-c]pyridine-1-carboxylate?

The InChIKey is QANASFVMCYWSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36FN7O4/c1-35(2,3)47-33(45)43-29(15-25-27(18-39-19-30(25)43)21-10-9-11-23(37)12-21)32-26-14-28(22-13-24(42(7)8)17-38-16-22)40-20-31(26)44(41-32)34(46)48-36(4,5)6/h9-20H,1-8H3.

What are the key properties of tert-butyl 5-[5-(dimethylamino)-3-pyridinyl]-3-[4-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-c]pyridin-2-yl]pyrazolo[3,4-c]pyridine-1-carboxylate?

tert-butyl 5-[5-(dimethylamino)-3-pyridinyl]-3-[4-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-c]pyridin-2-yl]pyrazolo[3,4-c]pyridine-1-carboxylate has a molecular weight of 649.73 g/mol, XLogP of 7.95, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[5-(dimethylamino)-3-pyridinyl]-3-[4-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolo[2,3-c]pyridin-2-yl]pyrazolo[3,4-c]pyridine-1-carboxylate is sourced from PubChem (CID 135287101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).