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

C35H34FN7O3S — CID 137280771

IUPAC2-cyclohexyl-N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide
SMILESCS(=O)(=O)NCc1cc(F)cc(-c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(NC(=O)CC7CCCCC7)c6)cc45)cc23)c1
InChIInChI=1S/C35H34FN7O3S/c1-47(45,46)39-17-22-10-23(13-26(36)11-22)28-8-5-9-31-29(28)16-32(41-31)34-30-15-25(19-38-35(30)43-42-34)24-14-27(20-37-18-24)40-33(44)12-21-6-3-2-4-7-21/h5,8-11,13-16,18-21,39,41H,2-4,6-7,12,17H2,1H3,(H,40,44)(H,38,42,43)
InChIKeyWKWSRSVAHKNFKG-UHFFFAOYSA-N
MW651.77 g/mol
LogP6.93
Rot. Bonds9

About 2-cyclohexyl-N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-indol-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-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide (PubChem CID 137280771) has the molecular formula C35H34FN7O3S and a molecular weight of 651.77 g/mol. Its IUPAC name is 2-cyclohexyl-N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-indol-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-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide
PubChem CID137280771
Molecular FormulaC35H34FN7O3S
Molecular Weight651.77 g/mol
Exact Mass651.24
IUPAC Name2-cyclohexyl-N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide
SMILESCS(=O)(=O)NCc1cc(F)cc(-c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(NC(=O)CC7CCCCC7)c6)cc45)cc23)c1
InChIInChI=1S/C35H34FN7O3S/c1-47(45,46)39-17-22-10-23(13-26(36)11-22)28-8-5-9-31-29(28)16-32(41-31)34-30-15-25(19-38-35(30)43-42-34)24-14-27(20-37-18-24)40-33(44)12-21-6-3-2-4-7-21/h5,8-11,13-16,18-21,39,41H,2-4,6-7,12,17H2,1H3,(H,40,44)(H,38,42,43)
InChIKeyWKWSRSVAHKNFKG-UHFFFAOYSA-N
XLogP6.93
TPSA145.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.77
LogP ≤ 56.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-indol-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-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide (CID 137280771) is 2-cyclohexyl-N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-indol-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-indol-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-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide is CS(=O)(=O)NCc1cc(F)cc(-c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(NC(=O)CC7CCCCC7)c6)cc45)cc23)c1.
What is the InChIKey of 2-cyclohexyl-N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide?
The InChIKey is WKWSRSVAHKNFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34FN7O3S/c1-47(45,46)39-17-22-10-23(13-26(36)11-22)28-8-5-9-31-29(28)16-32(41-31)34-30-15-25(19-38-35(30)43-42-34)24-14-27(20-37-18-24)40-33(44)12-21-6-3-2-4-7-21/h5,8-11,13-16,18-21,39,41H,2-4,6-7,12,17H2,1H3,(H,40,44)(H,38,42,43).
What are the key properties of 2-cyclohexyl-N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-indol-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-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide has a molecular weight of 651.77 g/mol, XLogP of 6.93, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide is sourced from PubChem (CID 137280771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).