8-[4-[[1-[4-[(3-amino-3-oxopropyl)amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide

C44H48F3N11O3 — CID 167151700

IUPAC8-[4-[[1-[4-[(3-amino-3-oxopropyl)amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
SMILESNC(=O)CCNc1ccc(N2CCC(CN3CCN(c4ccc5c(c4)CCn4nc(-c6ccc(C(=O)Nc7cc(C(F)(F)F)ccn7)cc6)c(C(N)=O)c4N5)CC3)CC2)cc1
InChIInChI=1S/C44H48F3N11O3/c45-44(46,47)32-11-16-51-38(26-32)53-43(61)30-3-1-29(2-4-30)40-39(41(49)60)42-52-36-10-9-35(25-31(36)15-20-58(42)54-40)57-23-21-55(22-24-57)27-28-13-18-56(19-14-28)34-7-5-33(6-8-34)50-17-12-37(48)59/h1-11,16,25-26,28,50,52H,12-15,17-24,27H2,(H2,48,59)(H2,49,60)(H,51,53,61)
InChIKeyCOVYMVZVCPJJOU-UHFFFAOYSA-N
MW835.94 g/mol
LogP5.94
Rot. Bonds12

About 8-[4-[[1-[4-[(3-amino-3-oxopropyl)amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide

8-[4-[[1-[4-[(3-amino-3-oxopropyl)amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide (PubChem CID 167151700) has the molecular formula C44H48F3N11O3 and a molecular weight of 835.94 g/mol. Its IUPAC name is 8-[4-[[1-[4-[(3-amino-3-oxopropyl)amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide.

Molecular Properties

Compound Name8-[4-[[1-[4-[(3-amino-3-oxopropyl)amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
PubChem CID167151700
Molecular FormulaC44H48F3N11O3
Molecular Weight835.94 g/mol
Exact Mass835.39
IUPAC Name8-[4-[[1-[4-[(3-amino-3-oxopropyl)amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
SMILESNC(=O)CCNc1ccc(N2CCC(CN3CCN(c4ccc5c(c4)CCn4nc(-c6ccc(C(=O)Nc7cc(C(F)(F)F)ccn7)cc6)c(C(N)=O)c4N5)CC3)CC2)cc1
InChIInChI=1S/C44H48F3N11O3/c45-44(46,47)32-11-16-51-38(26-32)53-43(61)30-3-1-29(2-4-30)40-39(41(49)60)42-52-36-10-9-35(25-31(36)15-20-58(42)54-40)57-23-21-55(22-24-57)27-28-13-18-56(19-14-28)34-7-5-33(6-8-34)50-17-12-37(48)59/h1-11,16,25-26,28,50,52H,12-15,17-24,27H2,(H2,48,59)(H2,49,60)(H,51,53,61)
InChIKeyCOVYMVZVCPJJOU-UHFFFAOYSA-N
XLogP5.94
TPSA179.77 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500835.94
LogP ≤ 55.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 8-[4-[[1-[4-[(3-amino-3-oxopropyl)amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[4-[[1-[4-[(3-amino-3-oxopropyl)amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
The IUPAC name of 8-[4-[[1-[4-[(3-amino-3-oxopropyl)amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide (CID 167151700) is 8-[4-[[1-[4-[(3-amino-3-oxopropyl)amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide.
What is the SMILES notation for 8-[4-[[1-[4-[(3-amino-3-oxopropyl)amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
The canonical SMILES for 8-[4-[[1-[4-[(3-amino-3-oxopropyl)amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide is NC(=O)CCNc1ccc(N2CCC(CN3CCN(c4ccc5c(c4)CCn4nc(-c6ccc(C(=O)Nc7cc(C(F)(F)F)ccn7)cc6)c(C(N)=O)c4N5)CC3)CC2)cc1.
What is the InChIKey of 8-[4-[[1-[4-[(3-amino-3-oxopropyl)amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
The InChIKey is COVYMVZVCPJJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48F3N11O3/c45-44(46,47)32-11-16-51-38(26-32)53-43(61)30-3-1-29(2-4-30)40-39(41(49)60)42-52-36-10-9-35(25-31(36)15-20-58(42)54-40)57-23-21-55(22-24-57)27-28-13-18-56(19-14-28)34-7-5-33(6-8-34)50-17-12-37(48)59/h1-11,16,25-26,28,50,52H,12-15,17-24,27H2,(H2,48,59)(H2,49,60)(H,51,53,61).
What are the key properties of 8-[4-[[1-[4-[(3-amino-3-oxopropyl)amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
8-[4-[[1-[4-[(3-amino-3-oxopropyl)amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide has a molecular weight of 835.94 g/mol, XLogP of 5.94, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[[1-[4-[(3-amino-3-oxopropyl)amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide is sourced from PubChem (CID 167151700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).