N'-[(E)-2-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]prop-1-enyl]-N-methylidenemethanimidamide

C30H29FN8O — CID 139435482

About N'-[(E)-2-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]prop-1-enyl]-N-methylidenemethanimidamide

N'-[(E)-2-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]prop-1-enyl]-N-methylidenemethanimidamide (PubChem CID 139435482) has the molecular formula C30H29FN8O and a molecular weight of 536.62 g/mol. Its IUPAC name is N'-[(E)-2-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]prop-1-enyl]-N-methylidenemethanimidamide.

Molecular Properties

• Compound Name: N'-[(E)-2-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]prop-1-enyl]-N-methylidenemethanimidamide
• PubChem CID: 139435482
• Molecular Formula: C30H29FN8O
• Molecular Weight: 536.62 g/mol
• Exact Mass: 536.24
• IUPAC Name: N'-[(E)-2-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]prop-1-enyl]-N-methylidenemethanimidamide
• SMILES: C=N/C=N/C=C(\C)c1ccc2[nH]nc(-c3nc4c(-c5cc(F)cc(OCCN6CCCC6)c5)cccc4[nH]3)c2n1
• InChI: InChI=1S/C30H29FN8O/c1-19(17-33-18-32-2)24-8-9-26-28(34-24)29(38-37-26)30-35-25-7-5-6-23(27(25)36-30)20-14-21(31)16-22(15-20)40-13-12-39-10-3-4-11-39/h5-9,14-18H,2-4,10-13H2,1H3,(H,35,36)(H,37,38)/b19-17+,33-18+
• InChIKey: ZQWRQEHOYOMCKM-ZACFKLNWSA-N
• XLogP: 5.87
• TPSA: 107.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.62
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-2-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]prop-1-enyl]-N-methylidenemethanimidamide?

The IUPAC name of N'-[(E)-2-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]prop-1-enyl]-N-methylidenemethanimidamide (CID 139435482) is N'-[(E)-2-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]prop-1-enyl]-N-methylidenemethanimidamide.

What is the SMILES notation for N'-[(E)-2-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]prop-1-enyl]-N-methylidenemethanimidamide?

The canonical SMILES for N'-[(E)-2-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]prop-1-enyl]-N-methylidenemethanimidamide is C=N/C=N/C=C(\C)c1ccc2[nH]nc(-c3nc4c(-c5cc(F)cc(OCCN6CCCC6)c5)cccc4[nH]3)c2n1.

What is the InChIKey of N'-[(E)-2-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]prop-1-enyl]-N-methylidenemethanimidamide?

The InChIKey is ZQWRQEHOYOMCKM-ZACFKLNWSA-N. The full InChI is InChI=1S/C30H29FN8O/c1-19(17-33-18-32-2)24-8-9-26-28(34-24)29(38-37-26)30-35-25-7-5-6-23(27(25)36-30)20-14-21(31)16-22(15-20)40-13-12-39-10-3-4-11-39/h5-9,14-18H,2-4,10-13H2,1H3,(H,35,36)(H,37,38)/b19-17+,33-18+.

What are the key properties of N'-[(E)-2-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]prop-1-enyl]-N-methylidenemethanimidamide?

N'-[(E)-2-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]prop-1-enyl]-N-methylidenemethanimidamide has a molecular weight of 536.62 g/mol, XLogP of 5.87, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(E)-2-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]prop-1-enyl]-N-methylidenemethanimidamide is sourced from PubChem (CID 139435482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).