1-[3,3-dimethyl-2-[5-[4-[5-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenyl]ethynyl]-2-pyridinyl]piperazin-1-yl]pentanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxopyrrolidine-2-carboxamide

C55H63F3N12O4S — CID 167147675

IUPAC1-[3,3-dimethyl-2-[5-[4-[5-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenyl]ethynyl]-2-pyridinyl]piperazin-1-yl]pentanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxopyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)C2CC(=O)CN2C(=O)C(NC(=O)CCCCN2CCN(c3ccc(C#Cc4ccc(C5CCN(C6=Nn7c(nnc7C(F)(F)F)CC6)CC5)cc4)cn3)CC2)C(C)(C)C)cc1
InChIInChI=1S/C55H63F3N12O4S/c1-36-49(75-35-61-36)42-17-12-39(13-18-42)33-60-51(73)44-31-43(71)34-69(44)52(74)50(54(2,3)4)62-48(72)7-5-6-24-66-27-29-68(30-28-66)45-19-14-38(32-59-45)9-8-37-10-15-40(16-11-37)41-22-25-67(26-23-41)47-21-20-46-63-64-53(55(56,57)58)70(46)65-47/h10-19,32,35,41,44,50H,5-7,20-31,33-34H2,1-4H3,(H,60,73)(H,62,72)
InChIKeyTWBPHXCJGYJHKD-UHFFFAOYSA-N
MW1045.25 g/mol
LogP6.82
Rot. Bonds13

About 1-[3,3-dimethyl-2-[5-[4-[5-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenyl]ethynyl]-2-pyridinyl]piperazin-1-yl]pentanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxopyrrolidine-2-carboxamide

1-[3,3-dimethyl-2-[5-[4-[5-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenyl]ethynyl]-2-pyridinyl]piperazin-1-yl]pentanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxopyrrolidine-2-carboxamide (PubChem CID 167147675) has the molecular formula C55H63F3N12O4S and a molecular weight of 1045.25 g/mol. Its IUPAC name is 1-[3,3-dimethyl-2-[5-[4-[5-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenyl]ethynyl]-2-pyridinyl]piperazin-1-yl]pentanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[3,3-dimethyl-2-[5-[4-[5-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenyl]ethynyl]-2-pyridinyl]piperazin-1-yl]pentanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxopyrrolidine-2-carboxamide
PubChem CID167147675
Molecular FormulaC55H63F3N12O4S
Molecular Weight1045.25 g/mol
Exact Mass1044.48
IUPAC Name1-[3,3-dimethyl-2-[5-[4-[5-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenyl]ethynyl]-2-pyridinyl]piperazin-1-yl]pentanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxopyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)C2CC(=O)CN2C(=O)C(NC(=O)CCCCN2CCN(c3ccc(C#Cc4ccc(C5CCN(C6=Nn7c(nnc7C(F)(F)F)CC6)CC5)cc4)cn3)CC2)C(C)(C)C)cc1
InChIInChI=1S/C55H63F3N12O4S/c1-36-49(75-35-61-36)42-17-12-39(13-18-42)33-60-51(73)44-31-43(71)34-69(44)52(74)50(54(2,3)4)62-48(72)7-5-6-24-66-27-29-68(30-28-66)45-19-14-38(32-59-45)9-8-37-10-15-40(16-11-37)41-22-25-67(26-23-41)47-21-20-46-63-64-53(55(56,57)58)70(46)65-47/h10-19,32,35,41,44,50H,5-7,20-31,33-34H2,1-4H3,(H,60,73)(H,62,72)
InChIKeyTWBPHXCJGYJHKD-UHFFFAOYSA-N
XLogP6.82
TPSA174.15 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001045.25
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[3,3-dimethyl-2-[5-[4-[5-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenyl]ethynyl]-2-pyridinyl]piperazin-1-yl]pentanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxopyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3,3-dimethyl-2-[5-[4-[5-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenyl]ethynyl]-2-pyridinyl]piperazin-1-yl]pentanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxopyrrolidine-2-carboxamide?
The IUPAC name of 1-[3,3-dimethyl-2-[5-[4-[5-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenyl]ethynyl]-2-pyridinyl]piperazin-1-yl]pentanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxopyrrolidine-2-carboxamide (CID 167147675) is 1-[3,3-dimethyl-2-[5-[4-[5-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenyl]ethynyl]-2-pyridinyl]piperazin-1-yl]pentanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[3,3-dimethyl-2-[5-[4-[5-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenyl]ethynyl]-2-pyridinyl]piperazin-1-yl]pentanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxopyrrolidine-2-carboxamide?
The canonical SMILES for 1-[3,3-dimethyl-2-[5-[4-[5-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenyl]ethynyl]-2-pyridinyl]piperazin-1-yl]pentanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxopyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)C2CC(=O)CN2C(=O)C(NC(=O)CCCCN2CCN(c3ccc(C#Cc4ccc(C5CCN(C6=Nn7c(nnc7C(F)(F)F)CC6)CC5)cc4)cn3)CC2)C(C)(C)C)cc1.
What is the InChIKey of 1-[3,3-dimethyl-2-[5-[4-[5-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenyl]ethynyl]-2-pyridinyl]piperazin-1-yl]pentanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxopyrrolidine-2-carboxamide?
The InChIKey is TWBPHXCJGYJHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H63F3N12O4S/c1-36-49(75-35-61-36)42-17-12-39(13-18-42)33-60-51(73)44-31-43(71)34-69(44)52(74)50(54(2,3)4)62-48(72)7-5-6-24-66-27-29-68(30-28-66)45-19-14-38(32-59-45)9-8-37-10-15-40(16-11-37)41-22-25-67(26-23-41)47-21-20-46-63-64-53(55(56,57)58)70(46)65-47/h10-19,32,35,41,44,50H,5-7,20-31,33-34H2,1-4H3,(H,60,73)(H,62,72).
What are the key properties of 1-[3,3-dimethyl-2-[5-[4-[5-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenyl]ethynyl]-2-pyridinyl]piperazin-1-yl]pentanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxopyrrolidine-2-carboxamide?
1-[3,3-dimethyl-2-[5-[4-[5-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenyl]ethynyl]-2-pyridinyl]piperazin-1-yl]pentanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxopyrrolidine-2-carboxamide has a molecular weight of 1045.25 g/mol, XLogP of 6.82, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-dimethyl-2-[5-[4-[5-[2-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenyl]ethynyl]-2-pyridinyl]piperazin-1-yl]pentanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 167147675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).