8-[4-[2-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]ethyl]piperazin-1-yl]-2-[5-methyl-6-[(6-methyl-2-pyridinyl)carbamoyl]-3-pyridinyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide

C42H42F2N10O4 — CID 167151834

IUPAC8-[4-[2-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]ethyl]piperazin-1-yl]-2-[5-methyl-6-[(6-methyl-2-pyridinyl)carbamoyl]-3-pyridinyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
SMILESCc1cccc(NC(=O)c2ncc(-c3nn4c(c3C(N)=O)Nc3ccc(N5CCN(CCc6cc(F)c(C7CCC(=O)NC7=O)c(F)c6)CC5)cc3CC4)cc2C)n1
InChIInChI=1S/C42H42F2N10O4/c1-23-18-27(22-46-37(23)42(58)49-33-5-3-4-24(2)47-33)38-36(39(45)56)40-48-32-8-6-28(21-26(32)11-13-54(40)51-38)53-16-14-52(15-17-53)12-10-25-19-30(43)35(31(44)20-25)29-7-9-34(55)50-41(29)57/h3-6,8,18-22,29,48H,7,9-17H2,1-2H3,(H2,45,56)(H,47,49,58)(H,50,55,57)
InChIKeyGYQCBWWPCVMNLF-UHFFFAOYSA-N
MW788.86 g/mol
LogP4.77
Rot. Bonds9

About 8-[4-[2-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]ethyl]piperazin-1-yl]-2-[5-methyl-6-[(6-methyl-2-pyridinyl)carbamoyl]-3-pyridinyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide

8-[4-[2-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]ethyl]piperazin-1-yl]-2-[5-methyl-6-[(6-methyl-2-pyridinyl)carbamoyl]-3-pyridinyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide (PubChem CID 167151834) has the molecular formula C42H42F2N10O4 and a molecular weight of 788.86 g/mol. Its IUPAC name is 8-[4-[2-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]ethyl]piperazin-1-yl]-2-[5-methyl-6-[(6-methyl-2-pyridinyl)carbamoyl]-3-pyridinyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide.

Molecular Properties

Compound Name8-[4-[2-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]ethyl]piperazin-1-yl]-2-[5-methyl-6-[(6-methyl-2-pyridinyl)carbamoyl]-3-pyridinyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
PubChem CID167151834
Molecular FormulaC42H42F2N10O4
Molecular Weight788.86 g/mol
Exact Mass788.34
IUPAC Name8-[4-[2-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]ethyl]piperazin-1-yl]-2-[5-methyl-6-[(6-methyl-2-pyridinyl)carbamoyl]-3-pyridinyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
SMILESCc1cccc(NC(=O)c2ncc(-c3nn4c(c3C(N)=O)Nc3ccc(N5CCN(CCc6cc(F)c(C7CCC(=O)NC7=O)c(F)c6)CC5)cc3CC4)cc2C)n1
InChIInChI=1S/C42H42F2N10O4/c1-23-18-27(22-46-37(23)42(58)49-33-5-3-4-24(2)47-33)38-36(39(45)56)40-48-32-8-6-28(21-26(32)11-13-54(40)51-38)53-16-14-52(15-17-53)12-10-25-19-30(43)35(31(44)20-25)29-7-9-34(55)50-41(29)57/h3-6,8,18-22,29,48H,7,9-17H2,1-2H3,(H2,45,56)(H,47,49,58)(H,50,55,57)
InChIKeyGYQCBWWPCVMNLF-UHFFFAOYSA-N
XLogP4.77
TPSA180.47 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.86
LogP ≤ 54.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[2-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]ethyl]piperazin-1-yl]-2-[5-methyl-6-[(6-methyl-2-pyridinyl)carbamoyl]-3-pyridinyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
The IUPAC name of 8-[4-[2-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]ethyl]piperazin-1-yl]-2-[5-methyl-6-[(6-methyl-2-pyridinyl)carbamoyl]-3-pyridinyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide (CID 167151834) is 8-[4-[2-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]ethyl]piperazin-1-yl]-2-[5-methyl-6-[(6-methyl-2-pyridinyl)carbamoyl]-3-pyridinyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide.
What is the SMILES notation for 8-[4-[2-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]ethyl]piperazin-1-yl]-2-[5-methyl-6-[(6-methyl-2-pyridinyl)carbamoyl]-3-pyridinyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
The canonical SMILES for 8-[4-[2-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]ethyl]piperazin-1-yl]-2-[5-methyl-6-[(6-methyl-2-pyridinyl)carbamoyl]-3-pyridinyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide is Cc1cccc(NC(=O)c2ncc(-c3nn4c(c3C(N)=O)Nc3ccc(N5CCN(CCc6cc(F)c(C7CCC(=O)NC7=O)c(F)c6)CC5)cc3CC4)cc2C)n1.
What is the InChIKey of 8-[4-[2-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]ethyl]piperazin-1-yl]-2-[5-methyl-6-[(6-methyl-2-pyridinyl)carbamoyl]-3-pyridinyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
The InChIKey is GYQCBWWPCVMNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42F2N10O4/c1-23-18-27(22-46-37(23)42(58)49-33-5-3-4-24(2)47-33)38-36(39(45)56)40-48-32-8-6-28(21-26(32)11-13-54(40)51-38)53-16-14-52(15-17-53)12-10-25-19-30(43)35(31(44)20-25)29-7-9-34(55)50-41(29)57/h3-6,8,18-22,29,48H,7,9-17H2,1-2H3,(H2,45,56)(H,47,49,58)(H,50,55,57).
What are the key properties of 8-[4-[2-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]ethyl]piperazin-1-yl]-2-[5-methyl-6-[(6-methyl-2-pyridinyl)carbamoyl]-3-pyridinyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
8-[4-[2-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]ethyl]piperazin-1-yl]-2-[5-methyl-6-[(6-methyl-2-pyridinyl)carbamoyl]-3-pyridinyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide has a molecular weight of 788.86 g/mol, XLogP of 4.77, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[2-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]ethyl]piperazin-1-yl]-2-[5-methyl-6-[(6-methyl-2-pyridinyl)carbamoyl]-3-pyridinyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide is sourced from PubChem (CID 167151834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).