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

C32H29FN8O — CID 121258585

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

N-[5-[3-[1-amino-4-(4-fluorophenyl)indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide (PubChem CID 121258585) has the molecular formula C32H29FN8O and a molecular weight of 560.64 g/mol. Its IUPAC name is N-[5-[3-[1-amino-4-(4-fluorophenyl)indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[5-[3-[1-amino-4-(4-fluorophenyl)indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide
• PubChem CID: 121258585
• Molecular Formula: C32H29FN8O
• Molecular Weight: 560.64 g/mol
• Exact Mass: 560.24
• IUPAC Name: N-[5-[3-[1-amino-4-(4-fluorophenyl)indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide
• SMILES: CN1CCC(C(=O)Nc2cncc(-c3cnc4n[nH]c(-c5cc6c(-c7ccc(F)cc7)cccc6n5N)c4c3)c2)CC1
• InChI: InChI=1S/C32H29FN8O/c1-40-11-9-20(10-12-40)32(42)37-24-13-21(16-35-18-24)22-14-27-30(38-39-31(27)36-17-22)29-15-26-25(3-2-4-28(26)41(29)34)19-5-7-23(33)8-6-19/h2-8,13-18,20H,9-12,34H2,1H3,(H,37,42)(H,36,38,39)
• InChIKey: SOFYLDINEGXZCQ-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 117.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.64
LogP ≤ 5	5.44
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-(4-fluorophenyl)indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide?

The IUPAC name of N-[5-[3-[1-amino-4-(4-fluorophenyl)indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide (CID 121258585) is N-[5-[3-[1-amino-4-(4-fluorophenyl)indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide.

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

The canonical SMILES for N-[5-[3-[1-amino-4-(4-fluorophenyl)indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide is CN1CCC(C(=O)Nc2cncc(-c3cnc4n[nH]c(-c5cc6c(-c7ccc(F)cc7)cccc6n5N)c4c3)c2)CC1.

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

The InChIKey is SOFYLDINEGXZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN8O/c1-40-11-9-20(10-12-40)32(42)37-24-13-21(16-35-18-24)22-14-27-30(38-39-31(27)36-17-22)29-15-26-25(3-2-4-28(26)41(29)34)19-5-7-23(33)8-6-19/h2-8,13-18,20H,9-12,34H2,1H3,(H,37,42)(H,36,38,39).

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

N-[5-[3-[1-amino-4-(4-fluorophenyl)indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide has a molecular weight of 560.64 g/mol, XLogP of 5.44, 5 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-(4-fluorophenyl)indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide is sourced from PubChem (CID 121258585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).