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

C33H32FN9O3S — CID 136945757

IUPAC2-cyclohexyl-N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide
SMILESCS(=O)(=O)NCc1cc(F)cc(-c2nccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(NC(=O)CC7CCCCC7)c6)cc45)nc23)c1
InChIInChI=1S/C33H32FN9O3S/c1-47(45,46)38-15-20-9-21(12-24(34)10-20)29-31-27(7-8-36-29)40-33(41-31)30-26-14-23(17-37-32(26)43-42-30)22-13-25(18-35-16-22)39-28(44)11-19-5-3-2-4-6-19/h7-10,12-14,16-19,38H,2-6,11,15H2,1H3,(H,39,44)(H,40,41)(H,37,42,43)
InChIKeyKXVXBXDAAVNXPO-UHFFFAOYSA-N
MW653.74 g/mol
LogP5.72
Rot. Bonds9

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

2-cyclohexyl-N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide (PubChem CID 136945757) has the molecular formula C33H32FN9O3S and a molecular weight of 653.74 g/mol. Its IUPAC name is 2-cyclohexyl-N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2-cyclohexyl-N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide
PubChem CID136945757
Molecular FormulaC33H32FN9O3S
Molecular Weight653.74 g/mol
Exact Mass653.23
IUPAC Name2-cyclohexyl-N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide
SMILESCS(=O)(=O)NCc1cc(F)cc(-c2nccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(NC(=O)CC7CCCCC7)c6)cc45)nc23)c1
InChIInChI=1S/C33H32FN9O3S/c1-47(45,46)38-15-20-9-21(12-24(34)10-20)29-31-27(7-8-36-29)40-33(41-31)30-26-14-23(17-37-32(26)43-42-30)22-13-25(18-35-16-22)39-28(44)11-19-5-3-2-4-6-19/h7-10,12-14,16-19,38H,2-6,11,15H2,1H3,(H,39,44)(H,40,41)(H,37,42,43)
InChIKeyKXVXBXDAAVNXPO-UHFFFAOYSA-N
XLogP5.72
TPSA171.30 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.74
LogP ≤ 55.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-cyclohexyl-N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide with MolForge

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Related Compounds

Lorecivivint
CID 135565709
2-(4-fluorophenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone
CID 53326206
Ipivivint
CID 136213660
1-(2-Aza-bicyclo[2.2.2]oct-2-yl)-2-(2-(3,5-dimethyl-phenyl)-3-{(S)-1-methyl-2-[2-(3H-[1,2,3]triazolo[4,5-b]pyridin-6-yl)-ethylamino]-ethyl}-1H-indol-5-yl)-2-methyl-propan-1-one
CID 9960399
(S)-1-(3-(1-(2-(3H-[1,2,3]triazolo[4,5-b]pyridin-6-yl)ethylamino)propan-2-yl)-2-(3,5-dimethylphenyl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-5(4H)-yl)-2-(2-fluoro-6-(trifluoromethyl)phenyl)ethanone
CID 44432652
N-[5-(2,6-difluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-5-(piperidin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 71624602
N-[5-(2,6-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(2-piperidin-4-ylethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 71624603
N-[5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(piperidin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 71624713
2-(2-fluorophenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone
CID 53318284
2-(2,4-difluorophenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone
CID 53319648
US11098041, Example 15
CID 121249963
5-[3-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine
CID 136213594

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide?
The IUPAC name of 2-cyclohexyl-N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide (CID 136945757) is 2-cyclohexyl-N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide.
What is the SMILES notation for 2-cyclohexyl-N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide?
The canonical SMILES for 2-cyclohexyl-N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide is CS(=O)(=O)NCc1cc(F)cc(-c2nccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(NC(=O)CC7CCCCC7)c6)cc45)nc23)c1.
What is the InChIKey of 2-cyclohexyl-N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide?
The InChIKey is KXVXBXDAAVNXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN9O3S/c1-47(45,46)38-15-20-9-21(12-24(34)10-20)29-31-27(7-8-36-29)40-33(41-31)30-26-14-23(17-37-32(26)43-42-30)22-13-25(18-35-16-22)39-28(44)11-19-5-3-2-4-6-19/h7-10,12-14,16-19,38H,2-6,11,15H2,1H3,(H,39,44)(H,40,41)(H,37,42,43).
What are the key properties of 2-cyclohexyl-N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide?
2-cyclohexyl-N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide has a molecular weight of 653.74 g/mol, XLogP of 5.72, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide is sourced from PubChem (CID 136945757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).