N-[5-[3-[7-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide

C35H30FN9O2 — CID 136937488

IUPACN-[5-[3-[7-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide
SMILESCN(C)CCOc1cc(F)cc(-c2ccnc3nc(-c4n[nH]c5cnc(-c6cncc(NC(=O)Cc7ccccc7)c6)cc45)[nH]c23)c1
InChIInChI=1S/C35H30FN9O2/c1-45(2)10-11-47-26-15-22(13-24(36)16-26)27-8-9-38-34-32(27)41-35(42-34)33-28-17-29(39-20-30(28)43-44-33)23-14-25(19-37-18-23)40-31(46)12-21-6-4-3-5-7-21/h3-9,13-20H,10-12H2,1-2H3,(H,40,46)(H,43,44)(H,38,41,42)
InChIKeyNXJBOQFDHDYWSQ-UHFFFAOYSA-N
MW627.68 g/mol
LogP5.89
Rot. Bonds10

About N-[5-[3-[7-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide

N-[5-[3-[7-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide (PubChem CID 136937488) has the molecular formula C35H30FN9O2 and a molecular weight of 627.68 g/mol. Its IUPAC name is N-[5-[3-[7-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[5-[3-[7-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide
PubChem CID136937488
Molecular FormulaC35H30FN9O2
Molecular Weight627.68 g/mol
Exact Mass627.25
IUPAC NameN-[5-[3-[7-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide
SMILESCN(C)CCOc1cc(F)cc(-c2ccnc3nc(-c4n[nH]c5cnc(-c6cncc(NC(=O)Cc7ccccc7)c6)cc45)[nH]c23)c1
InChIInChI=1S/C35H30FN9O2/c1-45(2)10-11-47-26-15-22(13-24(36)16-26)27-8-9-38-34-32(27)41-35(42-34)33-28-17-29(39-20-30(28)43-44-33)23-14-25(19-37-18-23)40-31(46)12-21-6-4-3-5-7-21/h3-9,13-20H,10-12H2,1-2H3,(H,40,46)(H,43,44)(H,38,41,42)
InChIKeyNXJBOQFDHDYWSQ-UHFFFAOYSA-N
XLogP5.89
TPSA137.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.68
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[5-[3-[7-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[7-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide?
The IUPAC name of N-[5-[3-[7-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide (CID 136937488) is N-[5-[3-[7-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide.
What is the SMILES notation for N-[5-[3-[7-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide?
The canonical SMILES for N-[5-[3-[7-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide is CN(C)CCOc1cc(F)cc(-c2ccnc3nc(-c4n[nH]c5cnc(-c6cncc(NC(=O)Cc7ccccc7)c6)cc45)[nH]c23)c1.
What is the InChIKey of N-[5-[3-[7-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide?
The InChIKey is NXJBOQFDHDYWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30FN9O2/c1-45(2)10-11-47-26-15-22(13-24(36)16-26)27-8-9-38-34-32(27)41-35(42-34)33-28-17-29(39-20-30(28)43-44-33)23-14-25(19-37-18-23)40-31(46)12-21-6-4-3-5-7-21/h3-9,13-20H,10-12H2,1-2H3,(H,40,46)(H,43,44)(H,38,41,42).
What are the key properties of N-[5-[3-[7-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide?
N-[5-[3-[7-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide has a molecular weight of 627.68 g/mol, XLogP of 5.89, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[7-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide is sourced from PubChem (CID 136937488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).