N-[[3-fluoro-5-[2-[5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide

C31H29FN8O3S — CID 136507034

IUPACN-[[3-fluoro-5-[2-[5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1cc(F)cc(-c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CN7CCOCC7)c6)cc45)nc23)c1
InChIInChI=1S/C31H29FN8O3S/c1-44(41,42)35-15-19-9-21(12-24(32)11-19)25-3-2-4-27-28(25)37-31(36-27)29-26-13-23(17-34-30(26)39-38-29)22-10-20(14-33-16-22)18-40-5-7-43-8-6-40/h2-4,9-14,16-17,35H,5-8,15,18H2,1H3,(H,36,37)(H,34,38,39)
InChIKeyBSNYMSCXRBONRT-UHFFFAOYSA-N
MW612.69 g/mol
LogP4.25
Rot. Bonds8

About N-[[3-fluoro-5-[2-[5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide

N-[[3-fluoro-5-[2-[5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide (PubChem CID 136507034) has the molecular formula C31H29FN8O3S and a molecular weight of 612.69 g/mol. Its IUPAC name is N-[[3-fluoro-5-[2-[5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[3-fluoro-5-[2-[5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide
PubChem CID136507034
Molecular FormulaC31H29FN8O3S
Molecular Weight612.69 g/mol
Exact Mass612.21
IUPAC NameN-[[3-fluoro-5-[2-[5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1cc(F)cc(-c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CN7CCOCC7)c6)cc45)nc23)c1
InChIInChI=1S/C31H29FN8O3S/c1-44(41,42)35-15-19-9-21(12-24(32)11-19)25-3-2-4-27-28(25)37-31(36-27)29-26-13-23(17-34-30(26)39-38-29)22-10-20(14-33-16-22)18-40-5-7-43-8-6-40/h2-4,9-14,16-17,35H,5-8,15,18H2,1H3,(H,36,37)(H,34,38,39)
InChIKeyBSNYMSCXRBONRT-UHFFFAOYSA-N
XLogP4.25
TPSA141.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.69
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[[3-fluoro-5-[2-[5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-5-[2-[5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide?
The IUPAC name of N-[[3-fluoro-5-[2-[5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide (CID 136507034) is N-[[3-fluoro-5-[2-[5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[3-fluoro-5-[2-[5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[3-fluoro-5-[2-[5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide is CS(=O)(=O)NCc1cc(F)cc(-c2cccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CN7CCOCC7)c6)cc45)nc23)c1.
What is the InChIKey of N-[[3-fluoro-5-[2-[5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide?
The InChIKey is BSNYMSCXRBONRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN8O3S/c1-44(41,42)35-15-19-9-21(12-24(32)11-19)25-3-2-4-27-28(25)37-31(36-27)29-26-13-23(17-34-30(26)39-38-29)22-10-20(14-33-16-22)18-40-5-7-43-8-6-40/h2-4,9-14,16-17,35H,5-8,15,18H2,1H3,(H,36,37)(H,34,38,39).
What are the key properties of N-[[3-fluoro-5-[2-[5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide?
N-[[3-fluoro-5-[2-[5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide has a molecular weight of 612.69 g/mol, XLogP of 4.25, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-5-[2-[5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 136507034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).