tert-butyl 4-[3-[4-[2-[1-[(2,5-difluorophenyl)methyl]pyrazol-4-yl]-6-methylphenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate

C39H38F2N6O2 — CID 90034207

About tert-butyl 4-[3-[4-[2-[1-[(2,5-difluorophenyl)methyl]pyrazol-4-yl]-6-methylphenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[3-[4-[2-[1-[(2,5-difluorophenyl)methyl]pyrazol-4-yl]-6-methylphenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate (PubChem CID 90034207) has the molecular formula C39H38F2N6O2 and a molecular weight of 660.77 g/mol. Its IUPAC name is tert-butyl 4-[3-[4-[2-[1-[(2,5-difluorophenyl)methyl]pyrazol-4-yl]-6-methylphenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[4-[2-[1-[(2,5-difluorophenyl)methyl]pyrazol-4-yl]-6-methylphenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate
• PubChem CID: 90034207
• Molecular Formula: C39H38F2N6O2
• Molecular Weight: 660.77 g/mol
• Exact Mass: 660.30
• IUPAC Name: tert-butyl 4-[3-[4-[2-[1-[(2,5-difluorophenyl)methyl]pyrazol-4-yl]-6-methylphenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate
• SMILES: Cc1cccc(-c2cnn(Cc3cc(F)ccc3F)c2)c1-c1c(-c2cccc(N3CCN(C(=O)OC(C)(C)C)CC3)c2)cnc2[nH]ccc12
• InChI: InChI=1S/C39H38F2N6O2/c1-25-7-5-10-31(28-21-44-47(24-28)23-27-19-29(40)11-12-34(27)41)35(25)36-32-13-14-42-37(32)43-22-33(36)26-8-6-9-30(20-26)45-15-17-46(18-16-45)38(48)49-39(2,3)4/h5-14,19-22,24H,15-18,23H2,1-4H3,(H,42,43)
• InChIKey: MDCJSXJXHDIEKG-UHFFFAOYSA-N
• XLogP: 8.45
• TPSA: 79.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.77
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[4-[2-[1-[(2,5-difluorophenyl)methyl]pyrazol-4-yl]-6-methylphenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[4-[2-[1-[(2,5-difluorophenyl)methyl]pyrazol-4-yl]-6-methylphenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate (CID 90034207) is tert-butyl 4-[3-[4-[2-[1-[(2,5-difluorophenyl)methyl]pyrazol-4-yl]-6-methylphenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[4-[2-[1-[(2,5-difluorophenyl)methyl]pyrazol-4-yl]-6-methylphenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[4-[2-[1-[(2,5-difluorophenyl)methyl]pyrazol-4-yl]-6-methylphenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate is Cc1cccc(-c2cnn(Cc3cc(F)ccc3F)c2)c1-c1c(-c2cccc(N3CCN(C(=O)OC(C)(C)C)CC3)c2)cnc2[nH]ccc12.

What is the InChIKey of tert-butyl 4-[3-[4-[2-[1-[(2,5-difluorophenyl)methyl]pyrazol-4-yl]-6-methylphenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate?

The InChIKey is MDCJSXJXHDIEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38F2N6O2/c1-25-7-5-10-31(28-21-44-47(24-28)23-27-19-29(40)11-12-34(27)41)35(25)36-32-13-14-42-37(32)43-22-33(36)26-8-6-9-30(20-26)45-15-17-46(18-16-45)38(48)49-39(2,3)4/h5-14,19-22,24H,15-18,23H2,1-4H3,(H,42,43).

What are the key properties of tert-butyl 4-[3-[4-[2-[1-[(2,5-difluorophenyl)methyl]pyrazol-4-yl]-6-methylphenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate?

tert-butyl 4-[3-[4-[2-[1-[(2,5-difluorophenyl)methyl]pyrazol-4-yl]-6-methylphenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate has a molecular weight of 660.77 g/mol, XLogP of 8.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[4-[2-[1-[(2,5-difluorophenyl)methyl]pyrazol-4-yl]-6-methylphenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 90034207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).