N-[[5-[1-[1-[3-[3-fluoro-5-[2-(5-pyrimidin-5-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-benzimidazol-4-yl]phenyl]propyl]pyrrolidin-3-yl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine

C68H60F2N16O — CID 145249347

IUPACN-[[5-[1-[1-[3-[3-fluoro-5-[2-(5-pyrimidin-5-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-benzimidazol-4-yl]phenyl]propyl]pyrrolidin-3-yl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
SMILESFc1cc(CCCN2CCC(n3nc(-c4nc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cccc5[nH]4)c4nc(-c5cncc(CNCc6ccccc6)c5)ccc43)C2)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncnc6)nc45)nc23)c1
InChIInChI=1S/C68H60F2N16O/c69-49-29-43(27-45(30-49)53-12-6-14-57-61(53)79-67(77-57)65-63-59(81-82-65)17-16-56(75-63)48-38-73-41-74-39-48)11-8-23-85-24-20-51(40-85)86-60-19-18-55(47-28-44(36-72-37-47)35-71-34-42-9-2-1-3-10-42)76-64(60)66(83-86)68-78-58-15-7-13-54(62(58)80-68)46-31-50(70)33-52(32-46)87-26-25-84-21-4-5-22-84/h1-3,6-7,9-10,12-19,27-33,36-39,41,51,71H,4-5,8,11,20-26,34-35,40H2,(H,77,79)(H,78,80)(H,81,82)
InChIKeyLLKAGRQIQWFNNZ-UHFFFAOYSA-N
MW1155.33 g/mol
LogP12.56
Rot. Bonds19

About N-[[5-[1-[1-[3-[3-fluoro-5-[2-(5-pyrimidin-5-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-benzimidazol-4-yl]phenyl]propyl]pyrrolidin-3-yl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine

N-[[5-[1-[1-[3-[3-fluoro-5-[2-(5-pyrimidin-5-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-benzimidazol-4-yl]phenyl]propyl]pyrrolidin-3-yl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine (PubChem CID 145249347) has the molecular formula C68H60F2N16O and a molecular weight of 1155.33 g/mol. Its IUPAC name is N-[[5-[1-[1-[3-[3-fluoro-5-[2-(5-pyrimidin-5-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-benzimidazol-4-yl]phenyl]propyl]pyrrolidin-3-yl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine.

Molecular Properties

Compound NameN-[[5-[1-[1-[3-[3-fluoro-5-[2-(5-pyrimidin-5-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-benzimidazol-4-yl]phenyl]propyl]pyrrolidin-3-yl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
PubChem CID145249347
Molecular FormulaC68H60F2N16O
Molecular Weight1155.33 g/mol
Exact Mass1154.51
IUPAC NameN-[[5-[1-[1-[3-[3-fluoro-5-[2-(5-pyrimidin-5-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-benzimidazol-4-yl]phenyl]propyl]pyrrolidin-3-yl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
SMILESFc1cc(CCCN2CCC(n3nc(-c4nc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cccc5[nH]4)c4nc(-c5cncc(CNCc6ccccc6)c5)ccc43)C2)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncnc6)nc45)nc23)c1
InChIInChI=1S/C68H60F2N16O/c69-49-29-43(27-45(30-49)53-12-6-14-57-61(53)79-67(77-57)65-63-59(81-82-65)17-16-56(75-63)48-38-73-41-74-39-48)11-8-23-85-24-20-51(40-85)86-60-19-18-55(47-28-44(36-72-37-47)35-71-34-42-9-2-1-3-10-42)76-64(60)66(83-86)68-78-58-15-7-13-54(62(58)80-68)46-31-50(70)33-52(32-46)87-26-25-84-21-4-5-22-84/h1-3,6-7,9-10,12-19,27-33,36-39,41,51,71H,4-5,8,11,20-26,34-35,40H2,(H,77,79)(H,78,80)(H,81,82)
InChIKeyLLKAGRQIQWFNNZ-UHFFFAOYSA-N
XLogP12.56
TPSA196.05 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001155.33
LogP ≤ 512.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze N-[[5-[1-[1-[3-[3-fluoro-5-[2-(5-pyrimidin-5-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-benzimidazol-4-yl]phenyl]propyl]pyrrolidin-3-yl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine with MolForge

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Related Compounds

N-[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide
CID 137142996
3-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine
CID 137143002
N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide
CID 138961999
N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide
CID 138962000
US20240150366, Example 9
CID 164875490
5-fluoro-4-imidazo[1,2-a]pyridin-3-yl-N-[3-(1H-pyrazol-4-yl)-5-pyrrolidin-3-yloxyphenyl]pyrimidin-2-amine
CID 86301748
2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]imidazo[4,5-b]pyridin-3-yl]-5-fluorophenoxy]-N,N-dimethylethanamine
CID 118948727
2-[4-amino-1-[2-[4-[[2-[4-amino-1-[1-[[2-[4-amino-1-[1-[[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-6-fluoro-1H-indol-5-yl]oxy]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-1H-indol-5-yl]oxy]propan-2-yl]pyrazolo[4,3-c]pyridin-3-yl]-1H-indol-5-yl]oxy]-2-methylimidazol-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol
CID 123808231
8-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-2-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-5,6-dihydro-1,7-naphthyridine
CID 126558910
3-(methoxymethyl)-4-[6-[5-(6-methyl-2-pyridinyl)-2-[[4-[[6-[5-(6-methyl-2-pyridinyl)-2-[[2-(trifluoromethoxy)anilino]methyl]-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methoxymethyl]anilino]methyl]-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline
CID 132035434
6-[2-[(2-fluorophenoxy)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-2-[4-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methoxy]phenyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 132035500
4-(4-fluorophenyl)-2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridine
CID 136936760

Frequently Asked Questions

What is the IUPAC name of N-[[5-[1-[1-[3-[3-fluoro-5-[2-(5-pyrimidin-5-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-benzimidazol-4-yl]phenyl]propyl]pyrrolidin-3-yl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine?
The IUPAC name of N-[[5-[1-[1-[3-[3-fluoro-5-[2-(5-pyrimidin-5-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-benzimidazol-4-yl]phenyl]propyl]pyrrolidin-3-yl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine (CID 145249347) is N-[[5-[1-[1-[3-[3-fluoro-5-[2-(5-pyrimidin-5-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-benzimidazol-4-yl]phenyl]propyl]pyrrolidin-3-yl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine.
What is the SMILES notation for N-[[5-[1-[1-[3-[3-fluoro-5-[2-(5-pyrimidin-5-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-benzimidazol-4-yl]phenyl]propyl]pyrrolidin-3-yl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine?
The canonical SMILES for N-[[5-[1-[1-[3-[3-fluoro-5-[2-(5-pyrimidin-5-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-benzimidazol-4-yl]phenyl]propyl]pyrrolidin-3-yl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine is Fc1cc(CCCN2CCC(n3nc(-c4nc5c(-c6cc(F)cc(OCCN7CCCC7)c6)cccc5[nH]4)c4nc(-c5cncc(CNCc6ccccc6)c5)ccc43)C2)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncnc6)nc45)nc23)c1.
What is the InChIKey of N-[[5-[1-[1-[3-[3-fluoro-5-[2-(5-pyrimidin-5-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-benzimidazol-4-yl]phenyl]propyl]pyrrolidin-3-yl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine?
The InChIKey is LLKAGRQIQWFNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H60F2N16O/c69-49-29-43(27-45(30-49)53-12-6-14-57-61(53)79-67(77-57)65-63-59(81-82-65)17-16-56(75-63)48-38-73-41-74-39-48)11-8-23-85-24-20-51(40-85)86-60-19-18-55(47-28-44(36-72-37-47)35-71-34-42-9-2-1-3-10-42)76-64(60)66(83-86)68-78-58-15-7-13-54(62(58)80-68)46-31-50(70)33-52(32-46)87-26-25-84-21-4-5-22-84/h1-3,6-7,9-10,12-19,27-33,36-39,41,51,71H,4-5,8,11,20-26,34-35,40H2,(H,77,79)(H,78,80)(H,81,82).
What are the key properties of N-[[5-[1-[1-[3-[3-fluoro-5-[2-(5-pyrimidin-5-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-benzimidazol-4-yl]phenyl]propyl]pyrrolidin-3-yl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine?
N-[[5-[1-[1-[3-[3-fluoro-5-[2-(5-pyrimidin-5-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-benzimidazol-4-yl]phenyl]propyl]pyrrolidin-3-yl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine has a molecular weight of 1155.33 g/mol, XLogP of 12.56, 19 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[1-[1-[3-[3-fluoro-5-[2-(5-pyrimidin-5-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-benzimidazol-4-yl]phenyl]propyl]pyrrolidin-3-yl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine is sourced from PubChem (CID 145249347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).