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

C31H28FN9O — CID 121258691

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

N-[5-[3-[1-amino-4-(3-fluorophenyl)indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide (PubChem CID 121258691) has the molecular formula C31H28FN9O and a molecular weight of 561.63 g/mol. Its IUPAC name is N-[5-[3-[1-amino-4-(3-fluorophenyl)indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[5-[3-[1-amino-4-(3-fluorophenyl)indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide
• PubChem CID: 121258691
• Molecular Formula: C31H28FN9O
• Molecular Weight: 561.63 g/mol
• Exact Mass: 561.24
• IUPAC Name: N-[5-[3-[1-amino-4-(3-fluorophenyl)indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide
• SMILES: CN1CCN(C(=O)Nc2cncc(-c3cnc4n[nH]c(-c5cc6c(-c7cccc(F)c7)cccc6n5N)c4c3)c2)CC1
• InChI: InChI=1S/C31H28FN9O/c1-39-8-10-40(11-9-39)31(42)36-23-13-20(16-34-18-23)21-14-26-29(37-38-30(26)35-17-21)28-15-25-24(6-3-7-27(25)41(28)33)19-4-2-5-22(32)12-19/h2-7,12-18H,8-11,33H2,1H3,(H,36,42)(H,35,37,38)
• InChIKey: LUONTYDVZBQYOK-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 120.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.63
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[5-[3-[1-amino-4-(3-fluorophenyl)indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide (CID 121258691) is N-[5-[3-[1-amino-4-(3-fluorophenyl)indol-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-[1-amino-4-(3-fluorophenyl)indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide?

The canonical SMILES for N-[5-[3-[1-amino-4-(3-fluorophenyl)indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide is CN1CCN(C(=O)Nc2cncc(-c3cnc4n[nH]c(-c5cc6c(-c7cccc(F)c7)cccc6n5N)c4c3)c2)CC1.

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

The InChIKey is LUONTYDVZBQYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN9O/c1-39-8-10-40(11-9-39)31(42)36-23-13-20(16-34-18-23)21-14-26-29(37-38-30(26)35-17-21)28-15-25-24(6-3-7-27(25)41(28)33)19-4-2-5-22(32)12-19/h2-7,12-18H,8-11,33H2,1H3,(H,36,42)(H,35,37,38).

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

N-[5-[3-[1-amino-4-(3-fluorophenyl)indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide has a molecular weight of 561.63 g/mol, XLogP of 4.94, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[1-amino-4-(3-fluorophenyl)indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide is sourced from PubChem (CID 121258691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).