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

C37H36F3N7O — CID 145245603

IUPAC5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1-methylpyrazolo[5,4-b]pyridine
SMILESCn1nc(-c2cc3c(-c4cc(F)cc(OCCN5CCCC5)c4)cccc3[nH]2)c2cc(-c3cncc(CN4CCC(F)(F)C4)c3)cnc21
InChIInChI=1S/C37H36F3N7O/c1-45-36-32(16-27(21-42-36)26-13-24(19-41-20-26)22-47-10-7-37(39,40)23-47)35(44-45)34-18-31-30(5-4-6-33(31)43-34)25-14-28(38)17-29(15-25)48-12-11-46-8-2-3-9-46/h4-6,13-21,43H,2-3,7-12,22-23H2,1H3
InChIKeyZCGZAZRYHGQORD-UHFFFAOYSA-N
MW651.74 g/mol
LogP7.30
Rot. Bonds9

About 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1-methylpyrazolo[5,4-b]pyridine

5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1-methylpyrazolo[5,4-b]pyridine (PubChem CID 145245603) has the molecular formula C37H36F3N7O and a molecular weight of 651.74 g/mol. Its IUPAC name is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1-methylpyrazolo[5,4-b]pyridine.

Molecular Properties

Compound Name5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1-methylpyrazolo[5,4-b]pyridine
PubChem CID145245603
Molecular FormulaC37H36F3N7O
Molecular Weight651.74 g/mol
Exact Mass651.29
IUPAC Name5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1-methylpyrazolo[5,4-b]pyridine
SMILESCn1nc(-c2cc3c(-c4cc(F)cc(OCCN5CCCC5)c4)cccc3[nH]2)c2cc(-c3cncc(CN4CCC(F)(F)C4)c3)cnc21
InChIInChI=1S/C37H36F3N7O/c1-45-36-32(16-27(21-42-36)26-13-24(19-41-20-26)22-47-10-7-37(39,40)23-47)35(44-45)34-18-31-30(5-4-6-33(31)43-34)25-14-28(38)17-29(15-25)48-12-11-46-8-2-3-9-46/h4-6,13-21,43H,2-3,7-12,22-23H2,1H3
InChIKeyZCGZAZRYHGQORD-UHFFFAOYSA-N
XLogP7.30
TPSA75.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.74
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

7-(4-((1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-fluorophenyl)-3-(3-methoxyphenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 46879452
3-(4-fluoro-3-methoxyphenyl)-7-(2-methyl-4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 46879520
2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3,4-dimethyl-6-piperidin-4-yl-9H-carbazole
CID 156213234
7-(4-((1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-3-(4-fluoro-3-methoxyphenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 46879517
US10172858, Table 2.63
CID 136088593
2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-6-piperidin-4-yl-9H-carbazole
CID 156240079
US10071079, Example 134
CID 132272038
US10071079, Example 160
CID 132272057
US10071079, Example 872
CID 132272706
2-[[5-[3-[4-(3-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]oxy]-N,N-dimethylethanamine
CID 137054927
US10544143, Example 1067
CID 138687106
7-Ethyl-4-[4-fluoro-3-(pyridin-2-ylmethoxy)phenyl]imidazo[4,5-c]pyridazine
CID 155525518

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1-methylpyrazolo[5,4-b]pyridine?
The IUPAC name of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1-methylpyrazolo[5,4-b]pyridine (CID 145245603) is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1-methylpyrazolo[5,4-b]pyridine.
What is the SMILES notation for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1-methylpyrazolo[5,4-b]pyridine?
The canonical SMILES for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1-methylpyrazolo[5,4-b]pyridine is Cn1nc(-c2cc3c(-c4cc(F)cc(OCCN5CCCC5)c4)cccc3[nH]2)c2cc(-c3cncc(CN4CCC(F)(F)C4)c3)cnc21.
What is the InChIKey of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1-methylpyrazolo[5,4-b]pyridine?
The InChIKey is ZCGZAZRYHGQORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36F3N7O/c1-45-36-32(16-27(21-42-36)26-13-24(19-41-20-26)22-47-10-7-37(39,40)23-47)35(44-45)34-18-31-30(5-4-6-33(31)43-34)25-14-28(38)17-29(15-25)48-12-11-46-8-2-3-9-46/h4-6,13-21,43H,2-3,7-12,22-23H2,1H3.
What are the key properties of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1-methylpyrazolo[5,4-b]pyridine?
5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1-methylpyrazolo[5,4-b]pyridine has a molecular weight of 651.74 g/mol, XLogP of 7.30, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-indol-2-yl]-1-methylpyrazolo[5,4-b]pyridine is sourced from PubChem (CID 145245603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).