1-[(2S)-3,3-dimethyl-2-[3-[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]propanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxopyrrolidine-2-carboxamide

C53H59F3N12O4S — CID 167147674

IUPAC1-[(2S)-3,3-dimethyl-2-[3-[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]propanoylamino]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@@H](NC(=O)CCN2CCN(c3ccc(C#Cc4ccc(C5CCN(C6=Nn7c(nnc7C(F)(F)F)CC6)CC5)cc4)cn3)CC2)C(C)(C)C)cc1
InChIInChI=1S/C53H59F3N12O4S/c1-34-47(73-33-59-34)40-14-9-37(10-15-40)31-58-49(71)42-29-41(69)32-67(42)50(72)48(52(2,3)4)60-46(70)21-22-64-25-27-66(28-26-64)43-16-11-36(30-57-43)6-5-35-7-12-38(13-8-35)39-19-23-65(24-20-39)45-18-17-44-61-62-51(53(54,55)56)68(44)63-45/h7-16,30,33,39,42,48H,17-29,31-32H2,1-4H3,(H,58,71)(H,60,70)/t42?,48-/m1/s1
InChIKeyFNSLBLOMQWOPOO-GQJXZGNKSA-N
MW1017.20 g/mol
LogP6.04
Rot. Bonds11

About 1-[(2S)-3,3-dimethyl-2-[3-[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]propanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxopyrrolidine-2-carboxamide

1-[(2S)-3,3-dimethyl-2-[3-[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]propanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxopyrrolidine-2-carboxamide (PubChem CID 167147674) has the molecular formula C53H59F3N12O4S and a molecular weight of 1017.20 g/mol. Its IUPAC name is 1-[(2S)-3,3-dimethyl-2-[3-[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]propanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(2S)-3,3-dimethyl-2-[3-[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]propanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxopyrrolidine-2-carboxamide
PubChem CID167147674
Molecular FormulaC53H59F3N12O4S
Molecular Weight1017.20 g/mol
Exact Mass1016.45
IUPAC Name1-[(2S)-3,3-dimethyl-2-[3-[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]propanoylamino]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@@H](NC(=O)CCN2CCN(c3ccc(C#Cc4ccc(C5CCN(C6=Nn7c(nnc7C(F)(F)F)CC6)CC5)cc4)cn3)CC2)C(C)(C)C)cc1
InChIInChI=1S/C53H59F3N12O4S/c1-34-47(73-33-59-34)40-14-9-37(10-15-40)31-58-49(71)42-29-41(69)32-67(42)50(72)48(52(2,3)4)60-46(70)21-22-64-25-27-66(28-26-64)43-16-11-36(30-57-43)6-5-35-7-12-38(13-8-35)39-19-23-65(24-20-39)45-18-17-44-61-62-51(53(54,55)56)68(44)63-45/h7-16,30,33,39,42,48H,17-29,31-32H2,1-4H3,(H,58,71)(H,60,70)/t42?,48-/m1/s1
InChIKeyFNSLBLOMQWOPOO-GQJXZGNKSA-N
XLogP6.04
TPSA174.15 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001017.20
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 1-[(2S)-3,3-dimethyl-2-[3-[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]propanoylamino]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-[(2S)-3,3-dimethyl-2-[3-[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]propanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxopyrrolidine-2-carboxamide?
The IUPAC name of 1-[(2S)-3,3-dimethyl-2-[3-[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]propanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxopyrrolidine-2-carboxamide (CID 167147674) is 1-[(2S)-3,3-dimethyl-2-[3-[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]propanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(2S)-3,3-dimethyl-2-[3-[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]propanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxopyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(2S)-3,3-dimethyl-2-[3-[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]propanoylamino]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@@H](NC(=O)CCN2CCN(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-[(2S)-3,3-dimethyl-2-[3-[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]propanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxopyrrolidine-2-carboxamide?
The InChIKey is FNSLBLOMQWOPOO-GQJXZGNKSA-N. The full InChI is InChI=1S/C53H59F3N12O4S/c1-34-47(73-33-59-34)40-14-9-37(10-15-40)31-58-49(71)42-29-41(69)32-67(42)50(72)48(52(2,3)4)60-46(70)21-22-64-25-27-66(28-26-64)43-16-11-36(30-57-43)6-5-35-7-12-38(13-8-35)39-19-23-65(24-20-39)45-18-17-44-61-62-51(53(54,55)56)68(44)63-45/h7-16,30,33,39,42,48H,17-29,31-32H2,1-4H3,(H,58,71)(H,60,70)/t42?,48-/m1/s1.
What are the key properties of 1-[(2S)-3,3-dimethyl-2-[3-[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]propanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxopyrrolidine-2-carboxamide?
1-[(2S)-3,3-dimethyl-2-[3-[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]propanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxopyrrolidine-2-carboxamide has a molecular weight of 1017.20 g/mol, XLogP of 6.04, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3,3-dimethyl-2-[3-[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]propanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 167147674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).