(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]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C56H67F3N12O3S — CID 167147671

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]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2CC(C)CN2C(=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/C56H67F3N12O3S/c1-37-32-45(52(73)61-34-41-13-18-44(19-14-41)50-38(2)62-36-75-50)70(35-37)53(74)51(55(3,4)5)63-49(72)8-6-7-25-67-28-30-69(31-29-67)46-20-15-40(33-60-46)10-9-39-11-16-42(17-12-39)43-23-26-68(27-24-43)48-22-21-47-64-65-54(56(57,58)59)71(47)66-48/h11-20,33,36-37,43,45,51H,6-8,21-32,34-35H2,1-5H3,(H,61,73)(H,63,72)/t37?,45-,51+/m0/s1
InChIKeyMENBFTFMTZKLHE-KAXPECHYSA-N
MW1045.29 g/mol
LogP7.89
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]-4-methyl-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]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 167147671) has the molecular formula C56H67F3N12O3S and a molecular weight of 1045.29 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]-4-methyl-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]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID167147671
Molecular FormulaC56H67F3N12O3S
Molecular Weight1045.29 g/mol
Exact Mass1044.51
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]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2CC(C)CN2C(=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/C56H67F3N12O3S/c1-37-32-45(52(73)61-34-41-13-18-44(19-14-41)50-38(2)62-36-75-50)70(35-37)53(74)51(55(3,4)5)63-49(72)8-6-7-25-67-28-30-69(31-29-67)46-20-15-40(33-60-46)10-9-39-11-16-42(17-12-39)43-23-26-68(27-24-43)48-22-21-47-64-65-54(56(57,58)59)71(47)66-48/h11-20,33,36-37,43,45,51H,6-8,21-32,34-35H2,1-5H3,(H,61,73)(H,63,72)/t37?,45-,51+/m0/s1
InChIKeyMENBFTFMTZKLHE-KAXPECHYSA-N
XLogP7.89
TPSA157.08 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001045.29
LogP ≤ 57.89
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]-4-methyl-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]-4-methyl-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]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 167147671) 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]-4-methyl-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]-4-methyl-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]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2CC(C)CN2C(=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]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is MENBFTFMTZKLHE-KAXPECHYSA-N. The full InChI is InChI=1S/C56H67F3N12O3S/c1-37-32-45(52(73)61-34-41-13-18-44(19-14-41)50-38(2)62-36-75-50)70(35-37)53(74)51(55(3,4)5)63-49(72)8-6-7-25-67-28-30-69(31-29-67)46-20-15-40(33-60-46)10-9-39-11-16-42(17-12-39)43-23-26-68(27-24-43)48-22-21-47-64-65-54(56(57,58)59)71(47)66-48/h11-20,33,36-37,43,45,51H,6-8,21-32,34-35H2,1-5H3,(H,61,73)(H,63,72)/t37?,45-,51+/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]-4-methyl-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]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1045.29 g/mol, XLogP of 7.89, 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]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167147671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).