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

C30H28FN9O3S — CID 136937331

IUPACN-[[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-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(OC7CCNCC7)c6)cc45)[nH]c23)c1
InChIInChI=1S/C30H28FN9O3S/c1-44(41,42)36-13-17-8-18(10-20(31)9-17)23-4-7-34-29-27(23)37-30(38-29)28-24-12-25(35-16-26(24)39-40-28)19-11-22(15-33-14-19)43-21-2-5-32-6-3-21/h4,7-12,14-16,21,32,36H,2-3,5-6,13H2,1H3,(H,39,40)(H,34,37,38)
InChIKeyJTTQMTNZWQOAKM-UHFFFAOYSA-N
MW613.68 g/mol
LogP3.94
Rot. Bonds8

About N-[[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-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-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]methanesulfonamide (PubChem CID 136937331) has the molecular formula C30H28FN9O3S and a molecular weight of 613.68 g/mol. Its IUPAC name is N-[[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-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-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]methanesulfonamide
PubChem CID136937331
Molecular FormulaC30H28FN9O3S
Molecular Weight613.68 g/mol
Exact Mass613.20
IUPAC NameN-[[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-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(OC7CCNCC7)c6)cc45)[nH]c23)c1
InChIInChI=1S/C30H28FN9O3S/c1-44(41,42)36-13-17-8-18(10-20(31)9-17)23-4-7-34-29-27(23)37-30(38-29)28-24-12-25(35-16-26(24)39-40-28)19-11-22(15-33-14-19)43-21-2-5-32-6-3-21/h4,7-12,14-16,21,32,36H,2-3,5-6,13H2,1H3,(H,39,40)(H,34,37,38)
InChIKeyJTTQMTNZWQOAKM-UHFFFAOYSA-N
XLogP3.94
TPSA163.46 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.68
LogP ≤ 53.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-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-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]methanesulfonamide (CID 136937331) is N-[[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-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-piperidin-4-yloxy-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-piperidin-4-yloxy-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(OC7CCNCC7)c6)cc45)[nH]c23)c1.
What is the InChIKey of N-[[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]methanesulfonamide?
The InChIKey is JTTQMTNZWQOAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN9O3S/c1-44(41,42)36-13-17-8-18(10-20(31)9-17)23-4-7-34-29-27(23)37-30(38-29)28-24-12-25(35-16-26(24)39-40-28)19-11-22(15-33-14-19)43-21-2-5-32-6-3-21/h4,7-12,14-16,21,32,36H,2-3,5-6,13H2,1H3,(H,39,40)(H,34,37,38).
What are the key properties of N-[[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-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-piperidin-4-yloxy-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 613.68 g/mol, XLogP of 3.94, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-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 136937331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).