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

C35H33F3N8O — CID 136937950

IUPAC2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridine
SMILESFc1cc(OCCN2CCCC2)cc(-c2ccnc3nc(-c4n[nH]c5ccc(-c6cncc(CN7CCC(F)(F)C7)c6)cc45)[nH]c23)c1
InChIInChI=1S/C35H33F3N8O/c36-26-14-24(15-27(17-26)47-12-11-45-8-1-2-9-45)28-5-7-40-33-31(28)41-34(42-33)32-29-16-23(3-4-30(29)43-44-32)25-13-22(18-39-19-25)20-46-10-6-35(37,38)21-46/h3-5,7,13-19H,1-2,6,8-12,20-21H2,(H,43,44)(H,40,41,42)
InChIKeyMIIXDTPYGWWNES-UHFFFAOYSA-N
MW638.70 g/mol
LogP6.68
Rot. Bonds9

About 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-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]-1H-indazol-3-yl]-7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridine (PubChem CID 136937950) has the molecular formula C35H33F3N8O and a molecular weight of 638.70 g/mol. Its IUPAC name is 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-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]-1H-indazol-3-yl]-7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridine
PubChem CID136937950
Molecular FormulaC35H33F3N8O
Molecular Weight638.70 g/mol
Exact Mass638.27
IUPAC Name2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridine
SMILESFc1cc(OCCN2CCCC2)cc(-c2ccnc3nc(-c4n[nH]c5ccc(-c6cncc(CN7CCC(F)(F)C7)c6)cc45)[nH]c23)c1
InChIInChI=1S/C35H33F3N8O/c36-26-14-24(15-27(17-26)47-12-11-45-8-1-2-9-45)28-5-7-40-33-31(28)41-34(42-33)32-29-16-23(3-4-30(29)43-44-32)25-13-22(18-39-19-25)20-46-10-6-35(37,38)21-46/h3-5,7,13-19H,1-2,6,8-12,20-21H2,(H,43,44)(H,40,41,42)
InChIKeyMIIXDTPYGWWNES-UHFFFAOYSA-N
XLogP6.68
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.70
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-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]-1H-indazol-3-yl]-7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridine (CID 136937950) is 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-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]-1H-indazol-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]-1H-indazol-3-yl]-7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridine is Fc1cc(OCCN2CCCC2)cc(-c2ccnc3nc(-c4n[nH]c5ccc(-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]-1H-indazol-3-yl]-7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridine?
The InChIKey is MIIXDTPYGWWNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F3N8O/c36-26-14-24(15-27(17-26)47-12-11-45-8-1-2-9-45)28-5-7-40-33-31(28)41-34(42-33)32-29-16-23(3-4-30(29)43-44-32)25-13-22(18-39-19-25)20-46-10-6-35(37,38)21-46/h3-5,7,13-19H,1-2,6,8-12,20-21H2,(H,43,44)(H,40,41,42).
What are the key properties of 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-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]-1H-indazol-3-yl]-7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridine has a molecular weight of 638.70 g/mol, XLogP of 6.68, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridine is sourced from PubChem (CID 136937950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).