2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridine

C34H32F3N9O — CID 137057114

IUPAC2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridine
SMILESFc1cc(OCCN2CCCC2)cc(-c2ccnc3nc(-c4[nH]nc5ncc(-c6cncc(CN7CCC(F)(F)C7)c6)cc45)[nH]c23)c1
InChIInChI=1S/C34H32F3N9O/c35-25-12-22(13-26(15-25)47-10-9-45-6-1-2-7-45)27-3-5-39-32-29(27)41-33(42-32)30-28-14-24(18-40-31(28)44-43-30)23-11-21(16-38-17-23)19-46-8-4-34(36,37)20-46/h3,5,11-18H,1-2,4,6-10,19-20H2,(H,39,41,42)(H,40,43,44)
InChIKeyGAIZEHQMQGQULB-UHFFFAOYSA-N
MW639.69 g/mol
LogP6.08
Rot. Bonds9

About 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridine

2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridine (PubChem CID 137057114) has the molecular formula C34H32F3N9O and a molecular weight of 639.69 g/mol. Its IUPAC name is 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridine
PubChem CID137057114
Molecular FormulaC34H32F3N9O
Molecular Weight639.69 g/mol
Exact Mass639.27
IUPAC Name2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridine
SMILESFc1cc(OCCN2CCCC2)cc(-c2ccnc3nc(-c4[nH]nc5ncc(-c6cncc(CN7CCC(F)(F)C7)c6)cc45)[nH]c23)c1
InChIInChI=1S/C34H32F3N9O/c35-25-12-22(13-26(15-25)47-10-9-45-6-1-2-7-45)27-3-5-39-32-29(27)41-33(42-32)30-28-14-24(18-40-31(28)44-43-30)23-11-21(16-38-17-23)19-46-8-4-34(36,37)20-46/h3,5,11-18H,1-2,4,6-10,19-20H2,(H,39,41,42)(H,40,43,44)
InChIKeyGAIZEHQMQGQULB-UHFFFAOYSA-N
XLogP6.08
TPSA111.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.69
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridine?
The IUPAC name of 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridine (CID 137057114) is 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridine.
What is the SMILES notation for 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridine?
The canonical SMILES for 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridine is Fc1cc(OCCN2CCCC2)cc(-c2ccnc3nc(-c4[nH]nc5ncc(-c6cncc(CN7CCC(F)(F)C7)c6)cc45)[nH]c23)c1.
What is the InChIKey of 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridine?
The InChIKey is GAIZEHQMQGQULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F3N9O/c35-25-12-22(13-26(15-25)47-10-9-45-6-1-2-7-45)27-3-5-39-32-29(27)41-33(42-32)30-28-14-24(18-40-31(28)44-43-30)23-11-21(16-38-17-23)19-46-8-4-34(36,37)20-46/h3,5,11-18H,1-2,4,6-10,19-20H2,(H,39,41,42)(H,40,43,44).
What are the key properties of 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridine?
2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridine has a molecular weight of 639.69 g/mol, XLogP of 6.08, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridine is sourced from PubChem (CID 137057114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).