(2S)-1-[(2S)-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]pyrrolidine-2-carboxamide

C55H65F3N12O3S — CID 167147690

IUPAC(2S)-1-[(2S)-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]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](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/C55H65F3N12O3S/c1-37-49(74-36-61-37)43-19-14-40(15-20-43)35-60-51(72)44-8-7-27-69(44)52(73)50(54(2,3)4)62-48(71)9-5-6-26-66-30-32-68(33-31-66)45-21-16-39(34-59-45)11-10-38-12-17-41(18-13-38)42-24-28-67(29-25-42)47-23-22-46-63-64-53(55(56,57)58)70(46)65-47/h12-21,34,36,42,44,50H,5-9,22-33,35H2,1-4H3,(H,60,72)(H,62,71)/t44-,50+/m0/s1
InChIKeyXXXUNRBYTYPNJG-MXYPXOEBSA-N
MW1031.27 g/mol
LogP7.64
Rot. Bonds13

About (2S)-1-[(2S)-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]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-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]pyrrolidine-2-carboxamide (PubChem CID 167147690) has the molecular formula C55H65F3N12O3S and a molecular weight of 1031.27 g/mol. Its IUPAC name is (2S)-1-[(2S)-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]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-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]pyrrolidine-2-carboxamide
PubChem CID167147690
Molecular FormulaC55H65F3N12O3S
Molecular Weight1031.27 g/mol
Exact Mass1030.50
IUPAC Name(2S)-1-[(2S)-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]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](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/C55H65F3N12O3S/c1-37-49(74-36-61-37)43-19-14-40(15-20-43)35-60-51(72)44-8-7-27-69(44)52(73)50(54(2,3)4)62-48(71)9-5-6-26-66-30-32-68(33-31-66)45-21-16-39(34-59-45)11-10-38-12-17-41(18-13-38)42-24-28-67(29-25-42)47-23-22-46-63-64-53(55(56,57)58)70(46)65-47/h12-21,34,36,42,44,50H,5-9,22-33,35H2,1-4H3,(H,60,72)(H,62,71)/t44-,50+/m0/s1
InChIKeyXXXUNRBYTYPNJG-MXYPXOEBSA-N
XLogP7.64
TPSA157.08 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001031.27
LogP ≤ 57.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2S)-1-[(2S)-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]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-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]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-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]pyrrolidine-2-carboxamide (CID 167147690) is (2S)-1-[(2S)-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]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-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]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-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]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](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 (2S)-1-[(2S)-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]pyrrolidine-2-carboxamide?
The InChIKey is XXXUNRBYTYPNJG-MXYPXOEBSA-N. The full InChI is InChI=1S/C55H65F3N12O3S/c1-37-49(74-36-61-37)43-19-14-40(15-20-43)35-60-51(72)44-8-7-27-69(44)52(73)50(54(2,3)4)62-48(71)9-5-6-26-66-30-32-68(33-31-66)45-21-16-39(34-59-45)11-10-38-12-17-41(18-13-38)42-24-28-67(29-25-42)47-23-22-46-63-64-53(55(56,57)58)70(46)65-47/h12-21,34,36,42,44,50H,5-9,22-33,35H2,1-4H3,(H,60,72)(H,62,71)/t44-,50+/m0/s1.
What are the key properties of (2S)-1-[(2S)-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]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-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]pyrrolidine-2-carboxamide has a molecular weight of 1031.27 g/mol, XLogP of 7.64, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-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]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167147690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).