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

C34H32FN7O3S — CID 137280809

IUPACN-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide
SMILESCS(=O)(=O)NCc1cc(F)cc(-c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(NC(=O)C7CCCCC7)c6)cc45)cc23)c1
InChIInChI=1S/C34H32FN7O3S/c1-46(44,45)38-16-20-10-22(12-25(35)11-20)27-8-5-9-30-28(27)15-31(40-30)32-29-14-24(18-37-33(29)42-41-32)23-13-26(19-36-17-23)39-34(43)21-6-3-2-4-7-21/h5,8-15,17-19,21,38,40H,2-4,6-7,16H2,1H3,(H,39,43)(H,37,41,42)
InChIKeyXAXUWGPXZKDCSJ-UHFFFAOYSA-N
MW637.74 g/mol
LogP6.54
Rot. Bonds8

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

N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide (PubChem CID 137280809) has the molecular formula C34H32FN7O3S and a molecular weight of 637.74 g/mol. Its IUPAC name is N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide
PubChem CID137280809
Molecular FormulaC34H32FN7O3S
Molecular Weight637.74 g/mol
Exact Mass637.23
IUPAC NameN-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide
SMILESCS(=O)(=O)NCc1cc(F)cc(-c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(NC(=O)C7CCCCC7)c6)cc45)cc23)c1
InChIInChI=1S/C34H32FN7O3S/c1-46(44,45)38-16-20-10-22(12-25(35)11-20)27-8-5-9-30-28(27)15-31(40-30)32-29-14-24(18-37-33(29)42-41-32)23-13-26(19-36-17-23)39-34(43)21-6-3-2-4-7-21/h5,8-15,17-19,21,38,40H,2-4,6-7,16H2,1H3,(H,39,43)(H,37,41,42)
InChIKeyXAXUWGPXZKDCSJ-UHFFFAOYSA-N
XLogP6.54
TPSA145.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.74
LogP ≤ 56.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide?
The IUPAC name of N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide (CID 137280809) is N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide?
The canonical SMILES for N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide is CS(=O)(=O)NCc1cc(F)cc(-c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(NC(=O)C7CCCCC7)c6)cc45)cc23)c1.
What is the InChIKey of N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide?
The InChIKey is XAXUWGPXZKDCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32FN7O3S/c1-46(44,45)38-16-20-10-22(12-25(35)11-20)27-8-5-9-30-28(27)15-31(40-30)32-29-14-24(18-37-33(29)42-41-32)23-13-26(19-36-17-23)39-34(43)21-6-3-2-4-7-21/h5,8-15,17-19,21,38,40H,2-4,6-7,16H2,1H3,(H,39,43)(H,37,41,42).
What are the key properties of N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide?
N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide has a molecular weight of 637.74 g/mol, XLogP of 6.54, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide is sourced from PubChem (CID 137280809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).