2-[4-[3-(aminomethyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]anilino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide

C28H23FN8O — CID 138520115

About 2-[4-[3-(aminomethyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]anilino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide

2-[4-[3-(aminomethyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]anilino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide (PubChem CID 138520115) has the molecular formula C28H23FN8O and a molecular weight of 506.55 g/mol. Its IUPAC name is 2-[4-[3-(aminomethyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]anilino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[4-[3-(aminomethyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]anilino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
• PubChem CID: 138520115
• Molecular Formula: C28H23FN8O
• Molecular Weight: 506.55 g/mol
• Exact Mass: 506.20
• IUPAC Name: 2-[4-[3-(aminomethyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]anilino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
• SMILES: C[C@H](NC(=O)c1cc(C#N)cnc1Nc1ccc(-c2cnc3n[nH]c(CN)c3c2)cc1)c1ccc(F)cc1
• InChI: InChI=1S/C28H23FN8O/c1-16(18-2-6-21(29)7-3-18)34-28(38)24-10-17(12-30)14-32-26(24)35-22-8-4-19(5-9-22)20-11-23-25(13-31)36-37-27(23)33-15-20/h2-11,14-16H,13,31H2,1H3,(H,32,35)(H,34,38)(H,33,36,37)/t16-/m0/s1
• InChIKey: NCCAEAGRGUHNQE-INIZCTEOSA-N
• XLogP: 4.72
• TPSA: 145.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.55
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(aminomethyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]anilino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide?

The IUPAC name of 2-[4-[3-(aminomethyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]anilino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide (CID 138520115) is 2-[4-[3-(aminomethyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]anilino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide.

What is the SMILES notation for 2-[4-[3-(aminomethyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]anilino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide?

The canonical SMILES for 2-[4-[3-(aminomethyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]anilino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide is C[C@H](NC(=O)c1cc(C#N)cnc1Nc1ccc(-c2cnc3n[nH]c(CN)c3c2)cc1)c1ccc(F)cc1.

What is the InChIKey of 2-[4-[3-(aminomethyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]anilino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide?

The InChIKey is NCCAEAGRGUHNQE-INIZCTEOSA-N. The full InChI is InChI=1S/C28H23FN8O/c1-16(18-2-6-21(29)7-3-18)34-28(38)24-10-17(12-30)14-32-26(24)35-22-8-4-19(5-9-22)20-11-23-25(13-31)36-37-27(23)33-15-20/h2-11,14-16H,13,31H2,1H3,(H,32,35)(H,34,38)(H,33,36,37)/t16-/m0/s1.

What are the key properties of 2-[4-[3-(aminomethyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]anilino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide?

2-[4-[3-(aminomethyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]anilino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide has a molecular weight of 506.55 g/mol, XLogP of 4.72, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(aminomethyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]anilino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 138520115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).