N-[5-[3-[4-(3-chlorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide;3-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1,1-dimethylurea;N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide;N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]morpholine-4-carboxamide

C113H90ClF3N32O5 — CID 160752764

IUPACN-[5-[3-[4-(3-chlorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide;3-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1,1-dimethylurea;N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide;N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]morpholine-4-carboxamide
SMILESCCC(=O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6cccc(Cl)c6)cccc5[nH]4)c3c2)c1.CN(C)C(=O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6cccc(F)c6)cccc5[nH]4)c3c2)c1.CN1CCN(C(=O)Nc2cncc(-c3cnc4n[nH]c(-c5nc6c(-c7cccc(F)c7)cccc6[nH]5)c4c3)c2)CC1.O=C(Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6cccc(F)c6)cccc5[nH]4)c3c2)c1)N1CCOCC1
InChIInChI=1S/C30H26FN9O.C29H23FN8O2.C27H20ClN7O.C27H21FN8O/c1-39-8-10-40(11-9-39)30(41)34-22-13-19(15-32-17-22)20-14-24-27(37-38-28(24)33-16-20)29-35-25-7-3-6-23(26(25)36-29)18-4-2-5-21(31)12-18;30-20-4-1-3-17(11-20)22-5-2-6-24-25(22)35-28(34-24)26-23-13-19(15-32-27(23)37-36-26)18-12-21(16-31-14-18)33-29(39)38-7-9-40-10-8-38;1-2-23(36)31-19-10-16(12-29-14-19)17-11-21-25(34-35-26(21)30-13-17)27-32-22-8-4-7-20(24(22)33-27)15-5-3-6-18(28)9-15;1-36(2)27(37)31-19-10-16(12-29-14-19)17-11-21-24(34-35-25(21)30-13-17)26-32-22-8-4-7-20(23(22)33-26)15-5-3-6-18(28)9-15/h2-7,12-17H,8-11H2,1H3,(H,34,41)(H,35,36)(H,33,37,38);1-6,11-16H,7-10H2,(H,33,39)(H,34,35)(H,32,36,37);3-14H,2H2,1H3,(H,31,36)(H,32,33)(H,30,34,35);3-14H,1-2H3,(H,31,37)(H,32,33)(H,30,34,35)
InChIKeyRXASNBLKAVZFPP-UHFFFAOYSA-N
MW2068.63 g/mol
LogP22.08
Rot. Bonds17

About N-[5-[3-[4-(3-chlorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide;3-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1,1-dimethylurea;N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide;N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]morpholine-4-carboxamide

N-[5-[3-[4-(3-chlorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide;3-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1,1-dimethylurea;N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide;N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]morpholine-4-carboxamide (PubChem CID 160752764) has the molecular formula C113H90ClF3N32O5 and a molecular weight of 2068.63 g/mol. Its IUPAC name is N-[5-[3-[4-(3-chlorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide;3-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1,1-dimethylurea;N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide;N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[5-[3-[4-(3-chlorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide;3-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1,1-dimethylurea;N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide;N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]morpholine-4-carboxamide
PubChem CID160752764
Molecular FormulaC113H90ClF3N32O5
Molecular Weight2068.63 g/mol
Exact Mass2066.74
IUPAC NameN-[5-[3-[4-(3-chlorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide;3-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1,1-dimethylurea;N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide;N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]morpholine-4-carboxamide
SMILESCCC(=O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6cccc(Cl)c6)cccc5[nH]4)c3c2)c1.CN(C)C(=O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6cccc(F)c6)cccc5[nH]4)c3c2)c1.CN1CCN(C(=O)Nc2cncc(-c3cnc4n[nH]c(-c5nc6c(-c7cccc(F)c7)cccc6[nH]5)c4c3)c2)CC1.O=C(Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6cccc(F)c6)cccc5[nH]4)c3c2)c1)N1CCOCC1
InChIInChI=1S/C30H26FN9O.C29H23FN8O2.C27H20ClN7O.C27H21FN8O/c1-39-8-10-40(11-9-39)30(41)34-22-13-19(15-32-17-22)20-14-24-27(37-38-28(24)33-16-20)29-35-25-7-3-6-23(26(25)36-29)18-4-2-5-21(31)12-18;30-20-4-1-3-17(11-20)22-5-2-6-24-25(22)35-28(34-24)26-23-13-19(15-32-27(23)37-36-26)18-12-21(16-31-14-18)33-29(39)38-7-9-40-10-8-38;1-2-23(36)31-19-10-16(12-29-14-19)17-11-21-25(34-35-26(21)30-13-17)27-32-22-8-4-7-20(24(22)33-27)15-5-3-6-18(28)9-15;1-36(2)27(37)31-19-10-16(12-29-14-19)17-11-21-24(34-35-25(21)30-13-17)26-32-22-8-4-7-20(23(22)33-26)15-5-3-6-18(28)9-15/h2-7,12-17H,8-11H2,1H3,(H,34,41)(H,35,36)(H,33,37,38);1-6,11-16H,7-10H2,(H,33,39)(H,34,35)(H,32,36,37);3-14H,2H2,1H3,(H,31,36)(H,32,33)(H,30,34,35);3-14H,1-2H3,(H,31,37)(H,32,33)(H,30,34,35)
InChIKeyRXASNBLKAVZFPP-UHFFFAOYSA-N
XLogP22.08
TPSA471.15 Ų
H-Bond Donors12
H-Bond Acceptors22
Rotatable Bonds17
Heavy Atoms154
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002068.63
LogP ≤ 522.08
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1022

Analyze N-[5-[3-[4-(3-chlorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide;3-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1,1-dimethylurea;N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide;N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]morpholine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-(3-chlorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide;3-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1,1-dimethylurea;N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide;N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]morpholine-4-carboxamide?
The IUPAC name of N-[5-[3-[4-(3-chlorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide;3-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1,1-dimethylurea;N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide;N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]morpholine-4-carboxamide (CID 160752764) is N-[5-[3-[4-(3-chlorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide;3-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1,1-dimethylurea;N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide;N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]morpholine-4-carboxamide.
What is the SMILES notation for N-[5-[3-[4-(3-chlorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide;3-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1,1-dimethylurea;N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide;N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]morpholine-4-carboxamide?
The canonical SMILES for N-[5-[3-[4-(3-chlorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide;3-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1,1-dimethylurea;N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide;N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]morpholine-4-carboxamide is CCC(=O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6cccc(Cl)c6)cccc5[nH]4)c3c2)c1.CN(C)C(=O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6cccc(F)c6)cccc5[nH]4)c3c2)c1.CN1CCN(C(=O)Nc2cncc(-c3cnc4n[nH]c(-c5nc6c(-c7cccc(F)c7)cccc6[nH]5)c4c3)c2)CC1.O=C(Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(-c6cccc(F)c6)cccc5[nH]4)c3c2)c1)N1CCOCC1.
What is the InChIKey of N-[5-[3-[4-(3-chlorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide;3-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1,1-dimethylurea;N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide;N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]morpholine-4-carboxamide?
The InChIKey is RXASNBLKAVZFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN9O.C29H23FN8O2.C27H20ClN7O.C27H21FN8O/c1-39-8-10-40(11-9-39)30(41)34-22-13-19(15-32-17-22)20-14-24-27(37-38-28(24)33-16-20)29-35-25-7-3-6-23(26(25)36-29)18-4-2-5-21(31)12-18;30-20-4-1-3-17(11-20)22-5-2-6-24-25(22)35-28(34-24)26-23-13-19(15-32-27(23)37-36-26)18-12-21(16-31-14-18)33-29(39)38-7-9-40-10-8-38;1-2-23(36)31-19-10-16(12-29-14-19)17-11-21-25(34-35-26(21)30-13-17)27-32-22-8-4-7-20(24(22)33-27)15-5-3-6-18(28)9-15;1-36(2)27(37)31-19-10-16(12-29-14-19)17-11-21-24(34-35-25(21)30-13-17)26-32-22-8-4-7-20(23(22)33-26)15-5-3-6-18(28)9-15/h2-7,12-17H,8-11H2,1H3,(H,34,41)(H,35,36)(H,33,37,38);1-6,11-16H,7-10H2,(H,33,39)(H,34,35)(H,32,36,37);3-14H,2H2,1H3,(H,31,36)(H,32,33)(H,30,34,35);3-14H,1-2H3,(H,31,37)(H,32,33)(H,30,34,35).
What are the key properties of N-[5-[3-[4-(3-chlorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide;3-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1,1-dimethylurea;N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide;N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]morpholine-4-carboxamide?
N-[5-[3-[4-(3-chlorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide;3-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1,1-dimethylurea;N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide;N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]morpholine-4-carboxamide has a molecular weight of 2068.63 g/mol, XLogP of 22.08, 17 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[4-(3-chlorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide;3-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1,1-dimethylurea;N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-4-methylpiperazine-1-carboxamide;N-[5-[3-[4-(3-fluorophenyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]morpholine-4-carboxamide is sourced from PubChem (CID 160752764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).