N-[[3-fluoro-5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]methanesulfonamide

C31H30FN9O3S — CID 136937346

IUPACN-[[3-fluoro-5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1cc(F)cc(-c2ccnc3nc(-c4n[nH]c5cnc(-c6cncc(OCCN7CCCC7)c6)cc45)[nH]c23)c1
InChIInChI=1S/C31H30FN9O3S/c1-45(42,43)36-15-19-10-20(12-22(32)11-19)24-4-5-34-30-28(24)37-31(38-30)29-25-14-26(35-18-27(25)39-40-29)21-13-23(17-33-16-21)44-9-8-41-6-2-3-7-41/h4-5,10-14,16-18,36H,2-3,6-9,15H2,1H3,(H,39,40)(H,34,37,38)
InChIKeyATVDXFFJFUXBOG-UHFFFAOYSA-N
MW627.71 g/mol
LogP4.29
Rot. Bonds10

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

N-[[3-fluoro-5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]methanesulfonamide (PubChem CID 136937346) has the molecular formula C31H30FN9O3S and a molecular weight of 627.71 g/mol. Its IUPAC name is N-[[3-fluoro-5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[3-fluoro-5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]methanesulfonamide
PubChem CID136937346
Molecular FormulaC31H30FN9O3S
Molecular Weight627.71 g/mol
Exact Mass627.22
IUPAC NameN-[[3-fluoro-5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1cc(F)cc(-c2ccnc3nc(-c4n[nH]c5cnc(-c6cncc(OCCN7CCCC7)c6)cc45)[nH]c23)c1
InChIInChI=1S/C31H30FN9O3S/c1-45(42,43)36-15-19-10-20(12-22(32)11-19)24-4-5-34-30-28(24)37-31(38-30)29-25-14-26(35-18-27(25)39-40-29)21-13-23(17-33-16-21)44-9-8-41-6-2-3-7-41/h4-5,10-14,16-18,36H,2-3,6-9,15H2,1H3,(H,39,40)(H,34,37,38)
InChIKeyATVDXFFJFUXBOG-UHFFFAOYSA-N
XLogP4.29
TPSA154.67 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.71
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[[3-fluoro-5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-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-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]methanesulfonamide?
The IUPAC name of N-[[3-fluoro-5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]methanesulfonamide (CID 136937346) is N-[[3-fluoro-5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[3-fluoro-5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[3-fluoro-5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]methanesulfonamide is CS(=O)(=O)NCc1cc(F)cc(-c2ccnc3nc(-c4n[nH]c5cnc(-c6cncc(OCCN7CCCC7)c6)cc45)[nH]c23)c1.
What is the InChIKey of N-[[3-fluoro-5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]methanesulfonamide?
The InChIKey is ATVDXFFJFUXBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN9O3S/c1-45(42,43)36-15-19-10-20(12-22(32)11-19)24-4-5-34-30-28(24)37-31(38-30)29-25-14-26(35-18-27(25)39-40-29)21-13-23(17-33-16-21)44-9-8-41-6-2-3-7-41/h4-5,10-14,16-18,36H,2-3,6-9,15H2,1H3,(H,39,40)(H,34,37,38).
What are the key properties of N-[[3-fluoro-5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]methanesulfonamide?
N-[[3-fluoro-5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]methanesulfonamide has a molecular weight of 627.71 g/mol, XLogP of 4.29, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 136937346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).