N-[[5-[3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-cyclopentylmethanamine

C26H28FN7 — CID 145035490

About N-[[5-[3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-cyclopentylmethanamine

N-[[5-[3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-cyclopentylmethanamine (PubChem CID 145035490) has the molecular formula C26H28FN7 and a molecular weight of 457.56 g/mol. Its IUPAC name is N-[[5-[3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-cyclopentylmethanamine.

Molecular Properties

• Compound Name: N-[[5-[3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-cyclopentylmethanamine
• PubChem CID: 145035490
• Molecular Formula: C26H28FN7
• Molecular Weight: 457.56 g/mol
• Exact Mass: 457.24
• IUPAC Name: N-[[5-[3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-cyclopentylmethanamine
• SMILES: C=C/C=C\c1nc(-c2n[nH]c3cnc(-c4cncc(CNCC5CCCC5)c4)c(F)c23)[nH]c1C
• InChI: InChI=1S/C26H28FN7/c1-3-4-9-20-16(2)31-26(32-20)25-22-21(33-34-25)15-30-24(23(22)27)19-10-18(13-29-14-19)12-28-11-17-7-5-6-8-17/h3-4,9-10,13-15,17,28H,1,5-8,11-12H2,2H3,(H,31,32)(H,33,34)/b9-4-
• InChIKey: KVWRNZNTTWXXCY-WTKPLQERSA-N
• XLogP: 5.34
• TPSA: 95.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.56
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[5-[3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-cyclopentylmethanamine?

The IUPAC name of N-[[5-[3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-cyclopentylmethanamine (CID 145035490) is N-[[5-[3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-cyclopentylmethanamine.

What is the SMILES notation for N-[[5-[3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-cyclopentylmethanamine?

The canonical SMILES for N-[[5-[3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-cyclopentylmethanamine is C=C/C=C\c1nc(-c2n[nH]c3cnc(-c4cncc(CNCC5CCCC5)c4)c(F)c23)[nH]c1C.

What is the InChIKey of N-[[5-[3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-cyclopentylmethanamine?

The InChIKey is KVWRNZNTTWXXCY-WTKPLQERSA-N. The full InChI is InChI=1S/C26H28FN7/c1-3-4-9-20-16(2)31-26(32-20)25-22-21(33-34-25)15-30-24(23(22)27)19-10-18(13-29-14-19)12-28-11-17-7-5-6-8-17/h3-4,9-10,13-15,17,28H,1,5-8,11-12H2,2H3,(H,31,32)(H,33,34)/b9-4-.

What are the key properties of N-[[5-[3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-cyclopentylmethanamine?

N-[[5-[3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-cyclopentylmethanamine has a molecular weight of 457.56 g/mol, XLogP of 5.34, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-4-fluoro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]-1-cyclopentylmethanamine is sourced from PubChem (CID 145035490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).