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

C31H29FN8O3S — CID 136937006

IUPACN-[[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OC7CCNCC7)c6)cc45)nc23)c1
InChIInChI=1S/C31H29FN8O3S/c1-44(41,42)36-15-18-10-20(12-22(32)11-18)28-30-27(6-9-35-28)37-31(38-30)29-25-14-19(2-3-26(25)39-40-29)21-13-24(17-34-16-21)43-23-4-7-33-8-5-23/h2-3,6,9-14,16-17,23,33,36H,4-5,7-8,15H2,1H3,(H,37,38)(H,39,40)
InChIKeyMBBBDFJRUFPHNE-UHFFFAOYSA-N
MW612.69 g/mol
LogP4.55
Rot. Bonds8

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

N-[[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide (PubChem CID 136937006) 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-piperidin-4-yloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide
PubChem CID136937006
Molecular FormulaC31H29FN8O3S
Molecular Weight612.69 g/mol
Exact Mass612.21
IUPAC NameN-[[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OC7CCNCC7)c6)cc45)nc23)c1
InChIInChI=1S/C31H29FN8O3S/c1-44(41,42)36-15-18-10-20(12-22(32)11-18)28-30-27(6-9-35-28)37-31(38-30)29-25-14-19(2-3-26(25)39-40-29)21-13-24(17-34-16-21)43-23-4-7-33-8-5-23/h2-3,6,9-14,16-17,23,33,36H,4-5,7-8,15H2,1H3,(H,37,38)(H,39,40)
InChIKeyMBBBDFJRUFPHNE-UHFFFAOYSA-N
XLogP4.55
TPSA150.57 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.69
LogP ≤ 54.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide?
The IUPAC name of N-[[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide (CID 136937006) is N-[[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide is CS(=O)(=O)NCc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(OC7CCNCC7)c6)cc45)nc23)c1.
What is the InChIKey of N-[[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide?
The InChIKey is MBBBDFJRUFPHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN8O3S/c1-44(41,42)36-15-18-10-20(12-22(32)11-18)28-30-27(6-9-35-28)37-31(38-30)29-25-14-19(2-3-26(25)39-40-29)21-13-24(17-34-16-21)43-23-4-7-33-8-5-23/h2-3,6,9-14,16-17,23,33,36H,4-5,7-8,15H2,1H3,(H,37,38)(H,39,40).
What are the key properties of N-[[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide?
N-[[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide has a molecular weight of 612.69 g/mol, XLogP of 4.55, 8 rotatable bonds, 4 hydrogen bond donors, and 8 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-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 136937006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).