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

C52H59F3N12O3S — CID 167147707

IUPAC(2S)-1-[(2S)-3,3-dimethyl-2-[[2-[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]acetyl]amino]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)CN2CCN(c3ccc(C#Cc4ccc(C5CCN(C6=Nn7c(nnc7C(F)(F)F)CC6)CC5)cc4)cn3)CC2)C(C)(C)C)cc1
InChIInChI=1S/C52H59F3N12O3S/c1-34-46(71-33-58-34)40-16-11-37(12-17-40)31-57-48(69)41-6-5-23-66(41)49(70)47(51(2,3)4)59-45(68)32-63-26-28-65(29-27-63)42-18-13-36(30-56-42)8-7-35-9-14-38(15-10-35)39-21-24-64(25-22-39)44-20-19-43-60-61-50(52(53,54)55)67(43)62-44/h9-18,30,33,39,41,47H,5-6,19-29,31-32H2,1-4H3,(H,57,69)(H,59,68)/t41-,47+/m0/s1
InChIKeyCQOURPRKCHTAJI-MMWFDUFLSA-N
MW989.19 g/mol
LogP6.47
Rot. Bonds10

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

(2S)-1-[(2S)-3,3-dimethyl-2-[[2-[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]acetyl]amino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 167147707) has the molecular formula C52H59F3N12O3S and a molecular weight of 989.19 g/mol. Its IUPAC name is (2S)-1-[(2S)-3,3-dimethyl-2-[[2-[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]acetyl]amino]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-[[2-[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]acetyl]amino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID167147707
Molecular FormulaC52H59F3N12O3S
Molecular Weight989.19 g/mol
Exact Mass988.45
IUPAC Name(2S)-1-[(2S)-3,3-dimethyl-2-[[2-[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]acetyl]amino]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)CN2CCN(c3ccc(C#Cc4ccc(C5CCN(C6=Nn7c(nnc7C(F)(F)F)CC6)CC5)cc4)cn3)CC2)C(C)(C)C)cc1
InChIInChI=1S/C52H59F3N12O3S/c1-34-46(71-33-58-34)40-16-11-37(12-17-40)31-57-48(69)41-6-5-23-66(41)49(70)47(51(2,3)4)59-45(68)32-63-26-28-65(29-27-63)42-18-13-36(30-56-42)8-7-35-9-14-38(15-10-35)39-21-24-64(25-22-39)44-20-19-43-60-61-50(52(53,54)55)67(43)62-44/h9-18,30,33,39,41,47H,5-6,19-29,31-32H2,1-4H3,(H,57,69)(H,59,68)/t41-,47+/m0/s1
InChIKeyCQOURPRKCHTAJI-MMWFDUFLSA-N
XLogP6.47
TPSA157.08 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500989.19
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2S)-1-[(2S)-3,3-dimethyl-2-[[2-[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]acetyl]amino]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-[[2-[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]acetyl]amino]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-[[2-[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]acetyl]amino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 167147707) is (2S)-1-[(2S)-3,3-dimethyl-2-[[2-[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]acetyl]amino]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-[[2-[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]acetyl]amino]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-[[2-[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]acetyl]amino]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)CN2CCN(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-[[2-[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]acetyl]amino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is CQOURPRKCHTAJI-MMWFDUFLSA-N. The full InChI is InChI=1S/C52H59F3N12O3S/c1-34-46(71-33-58-34)40-16-11-37(12-17-40)31-57-48(69)41-6-5-23-66(41)49(70)47(51(2,3)4)59-45(68)32-63-26-28-65(29-27-63)42-18-13-36(30-56-42)8-7-35-9-14-38(15-10-35)39-21-24-64(25-22-39)44-20-19-43-60-61-50(52(53,54)55)67(43)62-44/h9-18,30,33,39,41,47H,5-6,19-29,31-32H2,1-4H3,(H,57,69)(H,59,68)/t41-,47+/m0/s1.
What are the key properties of (2S)-1-[(2S)-3,3-dimethyl-2-[[2-[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]acetyl]amino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-3,3-dimethyl-2-[[2-[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]acetyl]amino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 989.19 g/mol, XLogP of 6.47, 10 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-[[2-[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]acetyl]amino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167147707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).