N-[5-[4-fluoro-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

C33H25F2N9O3S — CID 136946078

IUPACN-[5-[4-fluoro-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)c(F)c45)[nH]c23)c1
InChIInChI=1S/C33H25F2N9O3S/c1-48(46,47)39-14-19-9-20(12-22(34)10-19)24-7-8-37-32-29(24)41-33(42-32)30-27-28(35)25(17-38-31(27)44-43-30)21-13-23(16-36-15-21)40-26(45)11-18-5-3-2-4-6-18/h2-10,12-13,15-17,39H,11,14H2,1H3,(H,40,45)(H,37,41,42)(H,38,43,44)
InChIKeyWTPYUUNZGRAFCK-UHFFFAOYSA-N
MW665.69 g/mol
LogP5.13
Rot. Bonds9

About N-[5-[4-fluoro-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-[4-fluoro-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 136946078) has the molecular formula C33H25F2N9O3S and a molecular weight of 665.69 g/mol. Its IUPAC name is N-[5-[4-fluoro-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-[4-fluoro-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 CID136946078
Molecular FormulaC33H25F2N9O3S
Molecular Weight665.69 g/mol
Exact Mass665.18
IUPAC NameN-[5-[4-fluoro-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)c(F)c45)[nH]c23)c1
InChIInChI=1S/C33H25F2N9O3S/c1-48(46,47)39-14-19-9-20(12-22(34)10-19)24-7-8-37-32-29(24)41-33(42-32)30-27-28(35)25(17-38-31(27)44-43-30)21-13-23(16-36-15-21)40-26(45)11-18-5-3-2-4-6-18/h2-10,12-13,15-17,39H,11,14H2,1H3,(H,40,45)(H,37,41,42)(H,38,43,44)
InChIKeyWTPYUUNZGRAFCK-UHFFFAOYSA-N
XLogP5.13
TPSA171.30 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.69
LogP ≤ 55.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[5-[4-fluoro-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-[4-fluoro-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-[4-fluoro-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 136946078) is N-[5-[4-fluoro-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-[4-fluoro-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-[4-fluoro-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)c(F)c45)[nH]c23)c1.
What is the InChIKey of N-[5-[4-fluoro-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 WTPYUUNZGRAFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25F2N9O3S/c1-48(46,47)39-14-19-9-20(12-22(34)10-19)24-7-8-37-32-29(24)41-33(42-32)30-27-28(35)25(17-38-31(27)44-43-30)21-13-23(16-36-15-21)40-26(45)11-18-5-3-2-4-6-18/h2-10,12-13,15-17,39H,11,14H2,1H3,(H,40,45)(H,37,41,42)(H,38,43,44).
What are the key properties of N-[5-[4-fluoro-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-[4-fluoro-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 665.69 g/mol, XLogP of 5.13, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-fluoro-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 136946078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).