N-[[3-fluoro-5-[2-[5-[5-[[3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]piperidin-1-yl]methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide

C63H58F2N16O4S2 — CID 137117819

IUPACN-[[3-fluoro-5-[2-[5-[5-[[3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]piperidin-1-yl]methyl]-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(CN7CCCC(c8ccc(-c9cc(F)cc(CNS(C)(=O)=O)c9)c9[nH]c(-c%10[nH]nc%11ncc(-c%12cncc(CN%13CCCC%13)c%12)cc%10%11)nc89)C7)c6)cc45)nc23)c1
InChIInChI=1S/C63H58F2N16O4S2/c1-86(82,83)70-27-36-15-41(21-47(64)19-36)49-8-5-9-54-55(49)73-62(72-54)58-52-23-45(31-68-60(52)78-76-58)44-18-39(26-67-30-44)34-81-14-6-7-40(35-81)50-10-11-51(42-16-37(20-48(65)22-42)28-71-87(2,84)85)57-56(50)74-63(75-57)59-53-24-46(32-69-61(53)79-77-59)43-17-38(25-66-29-43)33-80-12-3-4-13-80/h5,8-11,15-26,29-32,40,70-71H,3-4,6-7,12-14,27-28,33-35H2,1-2H3,(H,72,73)(H,74,75)(H,68,76,78)(H,69,77,79)
InChIKeyPAUNYRYMGGIANH-UHFFFAOYSA-N
MW1205.39 g/mol
LogP10.13
Rot. Bonds17

About N-[[3-fluoro-5-[2-[5-[5-[[3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]piperidin-1-yl]methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide

N-[[3-fluoro-5-[2-[5-[5-[[3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]piperidin-1-yl]methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide (PubChem CID 137117819) has the molecular formula C63H58F2N16O4S2 and a molecular weight of 1205.39 g/mol. Its IUPAC name is N-[[3-fluoro-5-[2-[5-[5-[[3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]piperidin-1-yl]methyl]-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-[[3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]piperidin-1-yl]methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide
PubChem CID137117819
Molecular FormulaC63H58F2N16O4S2
Molecular Weight1205.39 g/mol
Exact Mass1204.42
IUPAC NameN-[[3-fluoro-5-[2-[5-[5-[[3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]piperidin-1-yl]methyl]-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(CN7CCCC(c8ccc(-c9cc(F)cc(CNS(C)(=O)=O)c9)c9[nH]c(-c%10[nH]nc%11ncc(-c%12cncc(CN%13CCCC%13)c%12)cc%10%11)nc89)C7)c6)cc45)nc23)c1
InChIInChI=1S/C63H58F2N16O4S2/c1-86(82,83)70-27-36-15-41(21-47(64)19-36)49-8-5-9-54-55(49)73-62(72-54)58-52-23-45(31-68-60(52)78-76-58)44-18-39(26-67-30-44)34-81-14-6-7-40(35-81)50-10-11-51(42-16-37(20-48(65)22-42)28-71-87(2,84)85)57-56(50)74-63(75-57)59-53-24-46(32-69-61(53)79-77-59)43-17-38(25-66-29-43)33-80-12-3-4-13-80/h5,8-11,15-26,29-32,40,70-71H,3-4,6-7,12-14,27-28,33-35H2,1-2H3,(H,72,73)(H,74,75)(H,68,76,78)(H,69,77,79)
InChIKeyPAUNYRYMGGIANH-UHFFFAOYSA-N
XLogP10.13
TPSA265.10 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001205.39
LogP ≤ 510.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze N-[[3-fluoro-5-[2-[5-[5-[[3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]piperidin-1-yl]methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide with MolForge

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Related Compounds

N-[[3-[2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]methyl]methanesulfonamide
CID 136213665
N-[[3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide
CID 137040566
N-[[3-[2-[5-[5-(ethylaminomethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide
CID 137040625
N-[[3-fluoro-5-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]methanesulfonamide
CID 137054881
N-[[3-fluoro-5-[2-[5-(4-methyl-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide
CID 137055011
N-[[3-fluoro-5-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide
CID 137055087
4-[5-[[[4-(5-amino-2-azabicyclo[2.2.2]octan-2-yl)-6-fluoro-2-[(3-propan-2-yltriazolo[4,5-b]pyridin-6-yl)amino]-9H-pyrimido[4,5-b]indol-8-yl]amino]methylamino]-2-azabicyclo[2.2.2]octan-2-yl]-6-fluoro-8-N-methyl-2-N-(2-methylpyrimidin-5-yl)-9H-pyrimido[4,5-b]indole-2,8-diamine
CID 123836556
2-fluoro-4-[6-[2-[(3-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-N-[[5-(6-methyl-2-pyridinyl)-4-[2-[4-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1H-imidazol-2-yl]methyl]aniline
CID 132035489
N-[5-[3-[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanesulfonamide
CID 136132559
N-[5-[3-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanesulfonamide
CID 136132593
N-[5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanesulfonamide
CID 136132620
N-[5-[3-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanesulfonamide
CID 136132624

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-5-[2-[5-[5-[[3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]piperidin-1-yl]methyl]-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-[[3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]piperidin-1-yl]methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide (CID 137117819) is N-[[3-fluoro-5-[2-[5-[5-[[3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]piperidin-1-yl]methyl]-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-[[3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]piperidin-1-yl]methyl]-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-[[3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]piperidin-1-yl]methyl]-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(CN7CCCC(c8ccc(-c9cc(F)cc(CNS(C)(=O)=O)c9)c9[nH]c(-c%10[nH]nc%11ncc(-c%12cncc(CN%13CCCC%13)c%12)cc%10%11)nc89)C7)c6)cc45)nc23)c1.
What is the InChIKey of N-[[3-fluoro-5-[2-[5-[5-[[3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]piperidin-1-yl]methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide?
The InChIKey is PAUNYRYMGGIANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H58F2N16O4S2/c1-86(82,83)70-27-36-15-41(21-47(64)19-36)49-8-5-9-54-55(49)73-62(72-54)58-52-23-45(31-68-60(52)78-76-58)44-18-39(26-67-30-44)34-81-14-6-7-40(35-81)50-10-11-51(42-16-37(20-48(65)22-42)28-71-87(2,84)85)57-56(50)74-63(75-57)59-53-24-46(32-69-61(53)79-77-59)43-17-38(25-66-29-43)33-80-12-3-4-13-80/h5,8-11,15-26,29-32,40,70-71H,3-4,6-7,12-14,27-28,33-35H2,1-2H3,(H,72,73)(H,74,75)(H,68,76,78)(H,69,77,79).
What are the key properties of N-[[3-fluoro-5-[2-[5-[5-[[3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]piperidin-1-yl]methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide?
N-[[3-fluoro-5-[2-[5-[5-[[3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]piperidin-1-yl]methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide has a molecular weight of 1205.39 g/mol, XLogP of 10.13, 17 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-5-[2-[5-[5-[[3-[7-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]piperidin-1-yl]methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 137117819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).