N-[5-[3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide

C33H26FN9O3S — CID 136946041

IUPACN-[5-[3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide
SMILESCS(=O)(=O)NCc1cc(F)cc(-c2ccnc3nc(-c4[nH]nc5ncc(-c6cncc(NC(=O)Cc7ccccc7)c6)cc45)[nH]c23)c1
InChIInChI=1S/C33H26FN9O3S/c1-47(45,46)38-15-20-9-21(12-24(34)10-20)26-7-8-36-32-29(26)40-33(41-32)30-27-14-23(17-37-31(27)43-42-30)22-13-25(18-35-16-22)39-28(44)11-19-5-3-2-4-6-19/h2-10,12-14,16-18,38H,11,15H2,1H3,(H,39,44)(H,36,40,41)(H,37,42,43)
InChIKeyUBOPRLMGNBOCOJ-UHFFFAOYSA-N
MW647.70 g/mol
LogP4.99
Rot. Bonds9

About N-[5-[3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide

N-[5-[3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide (PubChem CID 136946041) has the molecular formula C33H26FN9O3S and a molecular weight of 647.70 g/mol. Its IUPAC name is N-[5-[3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[5-[3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide
PubChem CID136946041
Molecular FormulaC33H26FN9O3S
Molecular Weight647.70 g/mol
Exact Mass647.19
IUPAC NameN-[5-[3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide
SMILESCS(=O)(=O)NCc1cc(F)cc(-c2ccnc3nc(-c4[nH]nc5ncc(-c6cncc(NC(=O)Cc7ccccc7)c6)cc45)[nH]c23)c1
InChIInChI=1S/C33H26FN9O3S/c1-47(45,46)38-15-20-9-21(12-24(34)10-20)26-7-8-36-32-29(26)40-33(41-32)30-27-14-23(17-37-31(27)43-42-30)22-13-25(18-35-16-22)39-28(44)11-19-5-3-2-4-6-19/h2-10,12-14,16-18,38H,11,15H2,1H3,(H,39,44)(H,36,40,41)(H,37,42,43)
InChIKeyUBOPRLMGNBOCOJ-UHFFFAOYSA-N
XLogP4.99
TPSA171.30 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.70
LogP ≤ 54.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[5-[3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]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-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide?
The IUPAC name of N-[5-[3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide (CID 136946041) is N-[5-[3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide.
What is the SMILES notation for N-[5-[3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide?
The canonical SMILES for N-[5-[3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide is CS(=O)(=O)NCc1cc(F)cc(-c2ccnc3nc(-c4[nH]nc5ncc(-c6cncc(NC(=O)Cc7ccccc7)c6)cc45)[nH]c23)c1.
What is the InChIKey of N-[5-[3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide?
The InChIKey is UBOPRLMGNBOCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26FN9O3S/c1-47(45,46)38-15-20-9-21(12-24(34)10-20)26-7-8-36-32-29(26)40-33(41-32)30-27-14-23(17-37-31(27)43-42-30)22-13-25(18-35-16-22)39-28(44)11-19-5-3-2-4-6-19/h2-10,12-14,16-18,38H,11,15H2,1H3,(H,39,44)(H,36,40,41)(H,37,42,43).
What are the key properties of N-[5-[3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide?
N-[5-[3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide has a molecular weight of 647.70 g/mol, XLogP of 4.99, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide is sourced from PubChem (CID 136946041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).