N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide

C35H36FN9O2 — CID 137488794

IUPACN-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide
SMILESCN(C)CCOc1cc(F)cc(-c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)CC7CCNCC7)c6)nc45)cc23)c1
InChIInChI=1S/C35H36FN9O2/c1-45(2)11-12-47-26-16-22(14-24(36)17-26)27-7-10-39-35-28(27)18-31(42-35)34-33-30(43-44-34)4-3-29(41-33)23-15-25(20-38-19-23)40-32(46)13-21-5-8-37-9-6-21/h3-4,7,10,14-21,37H,5-6,8-9,11-13H2,1-2H3,(H,39,42)(H,40,46)(H,43,44)
InChIKeyOOHQVEATRDRMMP-UHFFFAOYSA-N
MW633.73 g/mol
LogP5.64
Rot. Bonds10

About N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide

N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide (PubChem CID 137488794) has the molecular formula C35H36FN9O2 and a molecular weight of 633.73 g/mol. Its IUPAC name is N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide.

Molecular Properties

Compound NameN-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide
PubChem CID137488794
Molecular FormulaC35H36FN9O2
Molecular Weight633.73 g/mol
Exact Mass633.30
IUPAC NameN-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide
SMILESCN(C)CCOc1cc(F)cc(-c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)CC7CCNCC7)c6)nc45)cc23)c1
InChIInChI=1S/C35H36FN9O2/c1-45(2)11-12-47-26-16-22(14-24(36)17-26)27-7-10-39-35-28(27)18-31(42-35)34-33-30(43-44-34)4-3-29(41-33)23-15-25(20-38-19-23)40-32(46)13-21-5-8-37-9-6-21/h3-4,7,10,14-21,37H,5-6,8-9,11-13H2,1-2H3,(H,39,42)(H,40,46)(H,43,44)
InChIKeyOOHQVEATRDRMMP-UHFFFAOYSA-N
XLogP5.64
TPSA136.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.73
LogP ≤ 55.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide?
The IUPAC name of N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide (CID 137488794) is N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide.
What is the SMILES notation for N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide?
The canonical SMILES for N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide is CN(C)CCOc1cc(F)cc(-c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)CC7CCNCC7)c6)nc45)cc23)c1.
What is the InChIKey of N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide?
The InChIKey is OOHQVEATRDRMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36FN9O2/c1-45(2)11-12-47-26-16-22(14-24(36)17-26)27-7-10-39-35-28(27)18-31(42-35)34-33-30(43-44-34)4-3-29(41-33)23-15-25(20-38-19-23)40-32(46)13-21-5-8-37-9-6-21/h3-4,7,10,14-21,37H,5-6,8-9,11-13H2,1-2H3,(H,39,42)(H,40,46)(H,43,44).
What are the key properties of N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide?
N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide has a molecular weight of 633.73 g/mol, XLogP of 5.64, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]-2-piperidin-4-ylacetamide is sourced from PubChem (CID 137488794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).