3-[4-(4,4-difluoropiperidin-1-yl)-1H-benzimidazol-2-yl]-5-(5-fluoro-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine;ethane;5-(1-methylpyrazol-4-yl)-3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridine

C47H46F3N15 — CID 145032809

IUPAC3-[4-(4,4-difluoropiperidin-1-yl)-1H-benzimidazol-2-yl]-5-(5-fluoro-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine;ethane;5-(1-methylpyrazol-4-yl)-3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridine
SMILESCC.Cn1cc(-c2cc3c(-c4nc5c(N6CCCCC6)cccc5[nH]4)n[nH]c3cn2)cn1.Fc1cncc(-c2cc3c(-c4nc5c(N6CCC(F)(F)CC6)cccc5[nH]4)n[nH]c3cn2)c1
InChIInChI=1S/C23H18F3N7.C22H22N8.C2H6/c24-14-8-13(10-27-11-14)17-9-15-18(12-28-17)31-32-20(15)22-29-16-2-1-3-19(21(16)30-22)33-6-4-23(25,26)5-7-33;1-29-13-14(11-24-29)17-10-15-18(12-23-17)27-28-20(15)22-25-16-6-5-7-19(21(16)26-22)30-8-3-2-4-9-30;1-2/h1-3,8-12H,4-7H2,(H,29,30)(H,31,32);5-7,10-13H,2-4,8-9H2,1H3,(H,25,26)(H,27,28);1-2H3
InChIKeyWBKAYFQKYVKZEI-UHFFFAOYSA-N
MW877.98 g/mol
LogP9.86
Rot. Bonds6

About 3-[4-(4,4-difluoropiperidin-1-yl)-1H-benzimidazol-2-yl]-5-(5-fluoro-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine;ethane;5-(1-methylpyrazol-4-yl)-3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridine

3-[4-(4,4-difluoropiperidin-1-yl)-1H-benzimidazol-2-yl]-5-(5-fluoro-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine;ethane;5-(1-methylpyrazol-4-yl)-3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridine (PubChem CID 145032809) has the molecular formula C47H46F3N15 and a molecular weight of 877.98 g/mol. Its IUPAC name is 3-[4-(4,4-difluoropiperidin-1-yl)-1H-benzimidazol-2-yl]-5-(5-fluoro-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine;ethane;5-(1-methylpyrazol-4-yl)-3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridine.

Molecular Properties

Compound Name3-[4-(4,4-difluoropiperidin-1-yl)-1H-benzimidazol-2-yl]-5-(5-fluoro-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine;ethane;5-(1-methylpyrazol-4-yl)-3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridine
PubChem CID145032809
Molecular FormulaC47H46F3N15
Molecular Weight877.98 g/mol
Exact Mass877.40
IUPAC Name3-[4-(4,4-difluoropiperidin-1-yl)-1H-benzimidazol-2-yl]-5-(5-fluoro-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine;ethane;5-(1-methylpyrazol-4-yl)-3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridine
SMILESCC.Cn1cc(-c2cc3c(-c4nc5c(N6CCCCC6)cccc5[nH]4)n[nH]c3cn2)cn1.Fc1cncc(-c2cc3c(-c4nc5c(N6CCC(F)(F)CC6)cccc5[nH]4)n[nH]c3cn2)c1
InChIInChI=1S/C23H18F3N7.C22H22N8.C2H6/c24-14-8-13(10-27-11-14)17-9-15-18(12-28-17)31-32-20(15)22-29-16-2-1-3-19(21(16)30-22)33-6-4-23(25,26)5-7-33;1-29-13-14(11-24-29)17-10-15-18(12-23-17)27-28-20(15)22-25-16-6-5-7-19(21(16)26-22)30-8-3-2-4-9-30;1-2/h1-3,8-12H,4-7H2,(H,29,30)(H,31,32);5-7,10-13H,2-4,8-9H2,1H3,(H,25,26)(H,27,28);1-2H3
InChIKeyWBKAYFQKYVKZEI-UHFFFAOYSA-N
XLogP9.86
TPSA177.69 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500877.98
LogP ≤ 59.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 3-[4-(4,4-difluoropiperidin-1-yl)-1H-benzimidazol-2-yl]-5-(5-fluoro-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine;ethane;5-(1-methylpyrazol-4-yl)-3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridine with MolForge

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Related Compounds

7-[2,6-difluoro-4-[(1S,4S)-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
CID 49837301
7-[2,6-difluoro-4-[(1S,4S)-5-(2-methylpropyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
CID 49837401
Ipivivint
CID 136213660
N-ethyl-6-fluoro-3-(2-piperazin-1-ylpyrimidin-5-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine
CID 146646640
(3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1,1-bis(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydropyrido[3,4-b]indole
CID 71459516
N-methyl-1-[5-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methanamine
CID 135497817
N-[[5-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]propan-2-amine
CID 135497818
N-[[5-[3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]propan-1-amine
CID 135497822
3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
CID 135497824
4-(3-(5-(4-methylpiperazin-1-yl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl)isoquinoline
CID 135497876
N-((5-(3-(5-(4-methylpiperazin-1-yl)-1H-benzo[d]imidazol-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-yl)pyridin-3-yl)methyl)ethanamine
CID 135510524
5-[3-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine
CID 136213594

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4,4-difluoropiperidin-1-yl)-1H-benzimidazol-2-yl]-5-(5-fluoro-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine;ethane;5-(1-methylpyrazol-4-yl)-3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridine?
The IUPAC name of 3-[4-(4,4-difluoropiperidin-1-yl)-1H-benzimidazol-2-yl]-5-(5-fluoro-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine;ethane;5-(1-methylpyrazol-4-yl)-3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridine (CID 145032809) is 3-[4-(4,4-difluoropiperidin-1-yl)-1H-benzimidazol-2-yl]-5-(5-fluoro-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine;ethane;5-(1-methylpyrazol-4-yl)-3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridine.
What is the SMILES notation for 3-[4-(4,4-difluoropiperidin-1-yl)-1H-benzimidazol-2-yl]-5-(5-fluoro-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine;ethane;5-(1-methylpyrazol-4-yl)-3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridine?
The canonical SMILES for 3-[4-(4,4-difluoropiperidin-1-yl)-1H-benzimidazol-2-yl]-5-(5-fluoro-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine;ethane;5-(1-methylpyrazol-4-yl)-3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridine is CC.Cn1cc(-c2cc3c(-c4nc5c(N6CCCCC6)cccc5[nH]4)n[nH]c3cn2)cn1.Fc1cncc(-c2cc3c(-c4nc5c(N6CCC(F)(F)CC6)cccc5[nH]4)n[nH]c3cn2)c1.
What is the InChIKey of 3-[4-(4,4-difluoropiperidin-1-yl)-1H-benzimidazol-2-yl]-5-(5-fluoro-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine;ethane;5-(1-methylpyrazol-4-yl)-3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridine?
The InChIKey is WBKAYFQKYVKZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N7.C22H22N8.C2H6/c24-14-8-13(10-27-11-14)17-9-15-18(12-28-17)31-32-20(15)22-29-16-2-1-3-19(21(16)30-22)33-6-4-23(25,26)5-7-33;1-29-13-14(11-24-29)17-10-15-18(12-23-17)27-28-20(15)22-25-16-6-5-7-19(21(16)26-22)30-8-3-2-4-9-30;1-2/h1-3,8-12H,4-7H2,(H,29,30)(H,31,32);5-7,10-13H,2-4,8-9H2,1H3,(H,25,26)(H,27,28);1-2H3.
What are the key properties of 3-[4-(4,4-difluoropiperidin-1-yl)-1H-benzimidazol-2-yl]-5-(5-fluoro-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine;ethane;5-(1-methylpyrazol-4-yl)-3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridine?
3-[4-(4,4-difluoropiperidin-1-yl)-1H-benzimidazol-2-yl]-5-(5-fluoro-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine;ethane;5-(1-methylpyrazol-4-yl)-3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridine has a molecular weight of 877.98 g/mol, XLogP of 9.86, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4,4-difluoropiperidin-1-yl)-1H-benzimidazol-2-yl]-5-(5-fluoro-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridine;ethane;5-(1-methylpyrazol-4-yl)-3-(4-piperidin-1-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 145032809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).