N-[[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide

C31H29FN8O3S — CID 136937486

IUPACN-[[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1cc(F)cc(-c2ccnc3nc(-c4n[nH]c5cnc(-c6cncc(OC7CCCCC7)c6)cc45)[nH]c23)c1
InChIInChI=1S/C31H29FN8O3S/c1-44(41,42)36-14-18-9-19(11-21(32)10-18)24-7-8-34-30-28(24)37-31(38-30)29-25-13-26(35-17-27(25)39-40-29)20-12-23(16-33-15-20)43-22-5-3-2-4-6-22/h7-13,15-17,22,36H,2-6,14H2,1H3,(H,39,40)(H,34,37,38)
InChIKeyCOJQTXYTWNHGFL-UHFFFAOYSA-N
MW612.69 g/mol
LogP5.53
Rot. Bonds8

About N-[[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide

N-[[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide (PubChem CID 136937486) has the molecular formula C31H29FN8O3S and a molecular weight of 612.69 g/mol. Its IUPAC name is N-[[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide
PubChem CID136937486
Molecular FormulaC31H29FN8O3S
Molecular Weight612.69 g/mol
Exact Mass612.21
IUPAC NameN-[[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1cc(F)cc(-c2ccnc3nc(-c4n[nH]c5cnc(-c6cncc(OC7CCCCC7)c6)cc45)[nH]c23)c1
InChIInChI=1S/C31H29FN8O3S/c1-44(41,42)36-14-18-9-19(11-21(32)10-18)24-7-8-34-30-28(24)37-31(38-30)29-25-13-26(35-17-27(25)39-40-29)20-12-23(16-33-15-20)43-22-5-3-2-4-6-22/h7-13,15-17,22,36H,2-6,14H2,1H3,(H,39,40)(H,34,37,38)
InChIKeyCOJQTXYTWNHGFL-UHFFFAOYSA-N
XLogP5.53
TPSA151.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.69
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide?
The IUPAC name of N-[[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide (CID 136937486) is N-[[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide is CS(=O)(=O)NCc1cc(F)cc(-c2ccnc3nc(-c4n[nH]c5cnc(-c6cncc(OC7CCCCC7)c6)cc45)[nH]c23)c1.
What is the InChIKey of N-[[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide?
The InChIKey is COJQTXYTWNHGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN8O3S/c1-44(41,42)36-14-18-9-19(11-21(32)10-18)24-7-8-34-30-28(24)37-31(38-30)29-25-13-26(35-17-27(25)39-40-29)20-12-23(16-33-15-20)43-22-5-3-2-4-6-22/h7-13,15-17,22,36H,2-6,14H2,1H3,(H,39,40)(H,34,37,38).
What are the key properties of N-[[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide?
N-[[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide has a molecular weight of 612.69 g/mol, XLogP of 5.53, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide is sourced from PubChem (CID 136937486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).