3-[4-(3-methylphenyl)-1H-benzimidazol-2-yl]-5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine

C31H29N7O — CID 162057990

IUPAC3-[4-(3-methylphenyl)-1H-benzimidazol-2-yl]-5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine
SMILESCc1cccc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OCCN7CCCC7)c6)nc45)nc23)c1
InChIInChI=1S/C31H29N7O/c1-20-6-4-7-21(16-20)24-8-5-9-26-28(24)35-31(34-26)30-29-27(36-37-30)11-10-25(33-29)22-17-23(19-32-18-22)39-15-14-38-12-2-3-13-38/h4-11,16-19H,2-3,12-15H2,1H3,(H,34,35)(H,36,37)
InChIKeyYZLBPXJCWMOPON-UHFFFAOYSA-N
MW515.62 g/mol
LogP6.01
Rot. Bonds7

About 3-[4-(3-methylphenyl)-1H-benzimidazol-2-yl]-5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine

3-[4-(3-methylphenyl)-1H-benzimidazol-2-yl]-5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine (PubChem CID 162057990) has the molecular formula C31H29N7O and a molecular weight of 515.62 g/mol. Its IUPAC name is 3-[4-(3-methylphenyl)-1H-benzimidazol-2-yl]-5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine.

Molecular Properties

Compound Name3-[4-(3-methylphenyl)-1H-benzimidazol-2-yl]-5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine
PubChem CID162057990
Molecular FormulaC31H29N7O
Molecular Weight515.62 g/mol
Exact Mass515.24
IUPAC Name3-[4-(3-methylphenyl)-1H-benzimidazol-2-yl]-5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine
SMILESCc1cccc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OCCN7CCCC7)c6)nc45)nc23)c1
InChIInChI=1S/C31H29N7O/c1-20-6-4-7-21(16-20)24-8-5-9-26-28(24)35-31(34-26)30-29-27(36-37-30)11-10-25(33-29)22-17-23(19-32-18-22)39-15-14-38-12-2-3-13-38/h4-11,16-19H,2-3,12-15H2,1H3,(H,34,35)(H,36,37)
InChIKeyYZLBPXJCWMOPON-UHFFFAOYSA-N
XLogP6.01
TPSA95.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.62
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine
CID 139424310
N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]propanamide
CID 139424434
3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine
CID 137312299
N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide
CID 139424559
3-[7-(2-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine
CID 137042389
2-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenoxy]-N,N-dimethylethanamine
CID 139424348
2-[5-(5-methoxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridin-3-yl]-7-(3-methylphenyl)-3H-imidazo[4,5-c]pyridine
CID 137308747
3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-5-pyrimidin-5-yl-1H-pyrazolo[4,3-b]pyridine
CID 137312072
2-[3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenoxy]-N,N-dimethylethanamine
CID 137109374
5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine
CID 137311844
N-[[3-fluoro-5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]phenyl]methyl]methanesulfonamide
CID 137110020
3-[7-(3-fluoro-5-methylphenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine
CID 136947590

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-methylphenyl)-1H-benzimidazol-2-yl]-5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine?
The IUPAC name of 3-[4-(3-methylphenyl)-1H-benzimidazol-2-yl]-5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine (CID 162057990) is 3-[4-(3-methylphenyl)-1H-benzimidazol-2-yl]-5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine.
What is the SMILES notation for 3-[4-(3-methylphenyl)-1H-benzimidazol-2-yl]-5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine?
The canonical SMILES for 3-[4-(3-methylphenyl)-1H-benzimidazol-2-yl]-5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine is Cc1cccc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OCCN7CCCC7)c6)nc45)nc23)c1.
What is the InChIKey of 3-[4-(3-methylphenyl)-1H-benzimidazol-2-yl]-5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine?
The InChIKey is YZLBPXJCWMOPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N7O/c1-20-6-4-7-21(16-20)24-8-5-9-26-28(24)35-31(34-26)30-29-27(36-37-30)11-10-25(33-29)22-17-23(19-32-18-22)39-15-14-38-12-2-3-13-38/h4-11,16-19H,2-3,12-15H2,1H3,(H,34,35)(H,36,37).
What are the key properties of 3-[4-(3-methylphenyl)-1H-benzimidazol-2-yl]-5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine?
3-[4-(3-methylphenyl)-1H-benzimidazol-2-yl]-5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine has a molecular weight of 515.62 g/mol, XLogP of 6.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-methylphenyl)-1H-benzimidazol-2-yl]-5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridine is sourced from PubChem (CID 162057990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).