1-[3-fluoro-5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine

C34H36FN9O — CID 137109727

IUPAC1-[3-fluoro-5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CC(N)c1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OCCN7CCCC7)c6)nc45)nc23)c1
InChIInChI=1S/C34H36FN9O/c1-43(2)20-27(36)22-14-21(15-24(35)16-22)26-6-5-7-29-31(26)40-34(39-29)33-32-30(41-42-33)9-8-28(38-32)23-17-25(19-37-18-23)45-13-12-44-10-3-4-11-44/h5-9,14-19,27H,3-4,10-13,20,36H2,1-2H3,(H,39,40)(H,41,42)
InChIKeyKDHKNURXVGGEAR-UHFFFAOYSA-N
MW605.72 g/mol
LogP5.41
Rot. Bonds10

About 1-[3-fluoro-5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine

1-[3-fluoro-5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 137109727) has the molecular formula C34H36FN9O and a molecular weight of 605.72 g/mol. Its IUPAC name is 1-[3-fluoro-5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound Name1-[3-fluoro-5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
PubChem CID137109727
Molecular FormulaC34H36FN9O
Molecular Weight605.72 g/mol
Exact Mass605.30
IUPAC Name1-[3-fluoro-5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CC(N)c1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OCCN7CCCC7)c6)nc45)nc23)c1
InChIInChI=1S/C34H36FN9O/c1-43(2)20-27(36)22-14-21(15-24(35)16-22)26-6-5-7-29-31(26)40-34(39-29)33-32-30(41-42-33)9-8-28(38-32)23-17-25(19-37-18-23)45-13-12-44-10-3-4-11-44/h5-9,14-19,27H,3-4,10-13,20,36H2,1-2H3,(H,39,40)(H,41,42)
InChIKeyKDHKNURXVGGEAR-UHFFFAOYSA-N
XLogP5.41
TPSA124.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.72
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[3-fluoro-5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of 1-[3-fluoro-5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine (CID 137109727) is 1-[3-fluoro-5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for 1-[3-fluoro-5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for 1-[3-fluoro-5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine is CN(C)CC(N)c1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OCCN7CCCC7)c6)nc45)nc23)c1.
What is the InChIKey of 1-[3-fluoro-5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is KDHKNURXVGGEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36FN9O/c1-43(2)20-27(36)22-14-21(15-24(35)16-22)26-6-5-7-29-31(26)40-34(39-29)33-32-30(41-42-33)9-8-28(38-32)23-17-25(19-37-18-23)45-13-12-44-10-3-4-11-44/h5-9,14-19,27H,3-4,10-13,20,36H2,1-2H3,(H,39,40)(H,41,42).
What are the key properties of 1-[3-fluoro-5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine?
1-[3-fluoro-5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 605.72 g/mol, XLogP of 5.41, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 137109727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).