N-[5-[3-[3-amino-7-(4-fluorophenyl)imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide

C29H26FN11O — CID 121258576

About N-[5-[3-[3-amino-7-(4-fluorophenyl)imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide

N-[5-[3-[3-amino-7-(4-fluorophenyl)imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide (PubChem CID 121258576) has the molecular formula C29H26FN11O and a molecular weight of 563.60 g/mol. Its IUPAC name is N-[5-[3-[3-amino-7-(4-fluorophenyl)imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[5-[3-[3-amino-7-(4-fluorophenyl)imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide
• PubChem CID: 121258576
• Molecular Formula: C29H26FN11O
• Molecular Weight: 563.60 g/mol
• Exact Mass: 563.23
• IUPAC Name: N-[5-[3-[3-amino-7-(4-fluorophenyl)imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide
• SMILES: CN1CCN(C(=O)Nc2cncc(-c3cnc4n[nH]c(-c5nc6c(-c7ccc(F)cc7)ccnc6n5N)c4c3)c2)CC1
• InChI: InChI=1S/C29H26FN11O/c1-39-8-10-40(11-9-39)29(42)35-21-12-18(14-32-16-21)19-13-23-25(37-38-26(23)34-15-19)28-36-24-22(6-7-33-27(24)41(28)31)17-2-4-20(30)5-3-17/h2-7,12-16H,8-11,31H2,1H3,(H,35,42)(H,34,37,38)
• InChIKey: CSRMISXWZZCLDF-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 146.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.60
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[3-amino-7-(4-fluorophenyl)imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide?

The IUPAC name of N-[5-[3-[3-amino-7-(4-fluorophenyl)imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide (CID 121258576) is N-[5-[3-[3-amino-7-(4-fluorophenyl)imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide.

What is the SMILES notation for N-[5-[3-[3-amino-7-(4-fluorophenyl)imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide?

The canonical SMILES for N-[5-[3-[3-amino-7-(4-fluorophenyl)imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide is CN1CCN(C(=O)Nc2cncc(-c3cnc4n[nH]c(-c5nc6c(-c7ccc(F)cc7)ccnc6n5N)c4c3)c2)CC1.

What is the InChIKey of N-[5-[3-[3-amino-7-(4-fluorophenyl)imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide?

The InChIKey is CSRMISXWZZCLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN11O/c1-39-8-10-40(11-9-39)29(42)35-21-12-18(14-32-16-21)19-13-23-25(37-38-26(23)34-15-19)28-36-24-22(6-7-33-27(24)41(28)31)17-2-4-20(30)5-3-17/h2-7,12-16H,8-11,31H2,1H3,(H,35,42)(H,34,37,38).

What are the key properties of N-[5-[3-[3-amino-7-(4-fluorophenyl)imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide?

N-[5-[3-[3-amino-7-(4-fluorophenyl)imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide has a molecular weight of 563.60 g/mol, XLogP of 3.73, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[3-amino-7-(4-fluorophenyl)imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide is sourced from PubChem (CID 121258576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).