3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-5-[[4-[4-[2-oxo-3-[2-oxo-2-[2-(trifluoromethyl)piperidin-1-yl]ethyl]benzimidazol-1-yl]phenyl]pyrazolo[5,4-c]pyridin-1-yl]methyl]benzimidazol-2-one

C55H50F3N13O4 — CID 174195473

IUPAC3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-5-[[4-[4-[2-oxo-3-[2-oxo-2-[2-(trifluoromethyl)piperidin-1-yl]ethyl]benzimidazol-1-yl]phenyl]pyrazolo[5,4-c]pyridin-1-yl]methyl]benzimidazol-2-one
SMILESCN1CCN(C(=O)Cn2c(=O)n(-c3ccc(-c4cncc5c4cnn5C)cc3)c3ccc(Cn4ncc5c(-c6ccc(-n7c(=O)n(CC(=O)N8CCCCC8C(F)(F)F)c8ccccc87)cc6)cncc54)cc32)CC1
InChIInChI=1S/C55H50F3N13O4/c1-63-21-23-65(24-22-63)51(72)33-68-47-25-35(10-19-46(47)71(54(68)75)39-17-11-36(12-18-39)40-26-59-30-48-42(40)28-61-64(48)2)32-69-49-31-60-27-41(43(49)29-62-69)37-13-15-38(16-14-37)70-45-8-4-3-7-44(45)67(53(70)74)34-52(73)66-20-6-5-9-50(66)55(56,57)58/h3-4,7-8,10-19,25-31,50H,5-6,9,20-24,32-34H2,1-2H3
InChIKeyQHBXUYJLDOXEDN-UHFFFAOYSA-N
MW1014.09 g/mol
LogP7.02
Rot. Bonds10

About 3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-5-[[4-[4-[2-oxo-3-[2-oxo-2-[2-(trifluoromethyl)piperidin-1-yl]ethyl]benzimidazol-1-yl]phenyl]pyrazolo[5,4-c]pyridin-1-yl]methyl]benzimidazol-2-one

3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-5-[[4-[4-[2-oxo-3-[2-oxo-2-[2-(trifluoromethyl)piperidin-1-yl]ethyl]benzimidazol-1-yl]phenyl]pyrazolo[5,4-c]pyridin-1-yl]methyl]benzimidazol-2-one (PubChem CID 174195473) has the molecular formula C55H50F3N13O4 and a molecular weight of 1014.09 g/mol. Its IUPAC name is 3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-5-[[4-[4-[2-oxo-3-[2-oxo-2-[2-(trifluoromethyl)piperidin-1-yl]ethyl]benzimidazol-1-yl]phenyl]pyrazolo[5,4-c]pyridin-1-yl]methyl]benzimidazol-2-one.

Molecular Properties

Compound Name3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-5-[[4-[4-[2-oxo-3-[2-oxo-2-[2-(trifluoromethyl)piperidin-1-yl]ethyl]benzimidazol-1-yl]phenyl]pyrazolo[5,4-c]pyridin-1-yl]methyl]benzimidazol-2-one
PubChem CID174195473
Molecular FormulaC55H50F3N13O4
Molecular Weight1014.09 g/mol
Exact Mass1013.41
IUPAC Name3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-5-[[4-[4-[2-oxo-3-[2-oxo-2-[2-(trifluoromethyl)piperidin-1-yl]ethyl]benzimidazol-1-yl]phenyl]pyrazolo[5,4-c]pyridin-1-yl]methyl]benzimidazol-2-one
SMILESCN1CCN(C(=O)Cn2c(=O)n(-c3ccc(-c4cncc5c4cnn5C)cc3)c3ccc(Cn4ncc5c(-c6ccc(-n7c(=O)n(CC(=O)N8CCCCC8C(F)(F)F)c8ccccc87)cc6)cncc54)cc32)CC1
InChIInChI=1S/C55H50F3N13O4/c1-63-21-23-65(24-22-63)51(72)33-68-47-25-35(10-19-46(47)71(54(68)75)39-17-11-36(12-18-39)40-26-59-30-48-42(40)28-61-64(48)2)32-69-49-31-60-27-41(43(49)29-62-69)37-13-15-38(16-14-37)70-45-8-4-3-7-44(45)67(53(70)74)34-52(73)66-20-6-5-9-50(66)55(56,57)58/h3-4,7-8,10-19,25-31,50H,5-6,9,20-24,32-34H2,1-2H3
InChIKeyQHBXUYJLDOXEDN-UHFFFAOYSA-N
XLogP7.02
TPSA159.14 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001014.09
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Analyze 3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-5-[[4-[4-[2-oxo-3-[2-oxo-2-[2-(trifluoromethyl)piperidin-1-yl]ethyl]benzimidazol-1-yl]phenyl]pyrazolo[5,4-c]pyridin-1-yl]methyl]benzimidazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-5-[[4-[4-[2-oxo-3-[2-oxo-2-[2-(trifluoromethyl)piperidin-1-yl]ethyl]benzimidazol-1-yl]phenyl]pyrazolo[5,4-c]pyridin-1-yl]methyl]benzimidazol-2-one?
The IUPAC name of 3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-5-[[4-[4-[2-oxo-3-[2-oxo-2-[2-(trifluoromethyl)piperidin-1-yl]ethyl]benzimidazol-1-yl]phenyl]pyrazolo[5,4-c]pyridin-1-yl]methyl]benzimidazol-2-one (CID 174195473) is 3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-5-[[4-[4-[2-oxo-3-[2-oxo-2-[2-(trifluoromethyl)piperidin-1-yl]ethyl]benzimidazol-1-yl]phenyl]pyrazolo[5,4-c]pyridin-1-yl]methyl]benzimidazol-2-one.
What is the SMILES notation for 3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-5-[[4-[4-[2-oxo-3-[2-oxo-2-[2-(trifluoromethyl)piperidin-1-yl]ethyl]benzimidazol-1-yl]phenyl]pyrazolo[5,4-c]pyridin-1-yl]methyl]benzimidazol-2-one?
The canonical SMILES for 3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-5-[[4-[4-[2-oxo-3-[2-oxo-2-[2-(trifluoromethyl)piperidin-1-yl]ethyl]benzimidazol-1-yl]phenyl]pyrazolo[5,4-c]pyridin-1-yl]methyl]benzimidazol-2-one is CN1CCN(C(=O)Cn2c(=O)n(-c3ccc(-c4cncc5c4cnn5C)cc3)c3ccc(Cn4ncc5c(-c6ccc(-n7c(=O)n(CC(=O)N8CCCCC8C(F)(F)F)c8ccccc87)cc6)cncc54)cc32)CC1.
What is the InChIKey of 3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-5-[[4-[4-[2-oxo-3-[2-oxo-2-[2-(trifluoromethyl)piperidin-1-yl]ethyl]benzimidazol-1-yl]phenyl]pyrazolo[5,4-c]pyridin-1-yl]methyl]benzimidazol-2-one?
The InChIKey is QHBXUYJLDOXEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H50F3N13O4/c1-63-21-23-65(24-22-63)51(72)33-68-47-25-35(10-19-46(47)71(54(68)75)39-17-11-36(12-18-39)40-26-59-30-48-42(40)28-61-64(48)2)32-69-49-31-60-27-41(43(49)29-62-69)37-13-15-38(16-14-37)70-45-8-4-3-7-44(45)67(53(70)74)34-52(73)66-20-6-5-9-50(66)55(56,57)58/h3-4,7-8,10-19,25-31,50H,5-6,9,20-24,32-34H2,1-2H3.
What are the key properties of 3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-5-[[4-[4-[2-oxo-3-[2-oxo-2-[2-(trifluoromethyl)piperidin-1-yl]ethyl]benzimidazol-1-yl]phenyl]pyrazolo[5,4-c]pyridin-1-yl]methyl]benzimidazol-2-one?
3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-5-[[4-[4-[2-oxo-3-[2-oxo-2-[2-(trifluoromethyl)piperidin-1-yl]ethyl]benzimidazol-1-yl]phenyl]pyrazolo[5,4-c]pyridin-1-yl]methyl]benzimidazol-2-one has a molecular weight of 1014.09 g/mol, XLogP of 7.02, 10 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-5-[[4-[4-[2-oxo-3-[2-oxo-2-[2-(trifluoromethyl)piperidin-1-yl]ethyl]benzimidazol-1-yl]phenyl]pyrazolo[5,4-c]pyridin-1-yl]methyl]benzimidazol-2-one is sourced from PubChem (CID 174195473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).