(2S,4R)-N-[[2-[2-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]ethoxy]-4-[4-(1H-indazol-6-yl)-1,3-thiazol-5-yl]phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

C55H60FN11O6S — CID 155740405

IUPAC(2S,4R)-N-[[2-[2-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]ethoxy]-4-[4-(1H-indazol-6-yl)-1,3-thiazol-5-yl]phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)C1(F)CC1)C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2-c2ccc3cn[nH]c3c2)cc1OCCc1ccc(CN2CCN(c3cc(-c4ccccc4O)nnc3N)CC2)cc1
InChIInChI=1S/C55H60FN11O6S/c1-54(2,3)49(61-53(72)55(56)17-18-55)52(71)67-31-39(68)26-44(67)51(70)58-28-38-15-13-36(48-47(59-32-74-48)35-12-14-37-29-60-62-41(37)24-35)25-46(38)73-23-16-33-8-10-34(11-9-33)30-65-19-21-66(22-20-65)43-27-42(63-64-50(43)57)40-6-4-5-7-45(40)69/h4-15,24-25,27,29,32,39,44,49,68-69H,16-23,26,28,30-31H2,1-3H3,(H2,57,64)(H,58,70)(H,60,62)(H,61,72)/t39-,44+,49-/m1/s1
InChIKeyRSRDTDZDWNMRCO-IHSWUNQZSA-N
MW1022.22 g/mol
LogP6.65
Rot. Bonds16

About (2S,4R)-N-[[2-[2-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]ethoxy]-4-[4-(1H-indazol-6-yl)-1,3-thiazol-5-yl]phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-N-[[2-[2-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]ethoxy]-4-[4-(1H-indazol-6-yl)-1,3-thiazol-5-yl]phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 155740405) has the molecular formula C55H60FN11O6S and a molecular weight of 1022.22 g/mol. Its IUPAC name is (2S,4R)-N-[[2-[2-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]ethoxy]-4-[4-(1H-indazol-6-yl)-1,3-thiazol-5-yl]phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[[2-[2-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]ethoxy]-4-[4-(1H-indazol-6-yl)-1,3-thiazol-5-yl]phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID155740405
Molecular FormulaC55H60FN11O6S
Molecular Weight1022.22 g/mol
Exact Mass1021.44
IUPAC Name(2S,4R)-N-[[2-[2-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]ethoxy]-4-[4-(1H-indazol-6-yl)-1,3-thiazol-5-yl]phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)C1(F)CC1)C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2-c2ccc3cn[nH]c3c2)cc1OCCc1ccc(CN2CCN(c3cc(-c4ccccc4O)nnc3N)CC2)cc1
InChIInChI=1S/C55H60FN11O6S/c1-54(2,3)49(61-53(72)55(56)17-18-55)52(71)67-31-39(68)26-44(67)51(70)58-28-38-15-13-36(48-47(59-32-74-48)35-12-14-37-29-60-62-41(37)24-35)25-46(38)73-23-16-33-8-10-34(11-9-33)30-65-19-21-66(22-20-65)43-27-42(63-64-50(43)57)40-6-4-5-7-45(40)69/h4-15,24-25,27,29,32,39,44,49,68-69H,16-23,26,28,30-31H2,1-3H3,(H2,57,64)(H,58,70)(H,60,62)(H,61,72)/t39-,44+,49-/m1/s1
InChIKeyRSRDTDZDWNMRCO-IHSWUNQZSA-N
XLogP6.65
TPSA228.05 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001022.22
LogP ≤ 56.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze (2S,4R)-N-[[2-[2-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]ethoxy]-4-[4-(1H-indazol-6-yl)-1,3-thiazol-5-yl]phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[[2-[2-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]ethoxy]-4-[4-(1H-indazol-6-yl)-1,3-thiazol-5-yl]phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[[2-[2-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]ethoxy]-4-[4-(1H-indazol-6-yl)-1,3-thiazol-5-yl]phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (CID 155740405) is (2S,4R)-N-[[2-[2-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]ethoxy]-4-[4-(1H-indazol-6-yl)-1,3-thiazol-5-yl]phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[[2-[2-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]ethoxy]-4-[4-(1H-indazol-6-yl)-1,3-thiazol-5-yl]phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[[2-[2-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]ethoxy]-4-[4-(1H-indazol-6-yl)-1,3-thiazol-5-yl]phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is CC(C)(C)[C@H](NC(=O)C1(F)CC1)C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2-c2ccc3cn[nH]c3c2)cc1OCCc1ccc(CN2CCN(c3cc(-c4ccccc4O)nnc3N)CC2)cc1.
What is the InChIKey of (2S,4R)-N-[[2-[2-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]ethoxy]-4-[4-(1H-indazol-6-yl)-1,3-thiazol-5-yl]phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is RSRDTDZDWNMRCO-IHSWUNQZSA-N. The full InChI is InChI=1S/C55H60FN11O6S/c1-54(2,3)49(61-53(72)55(56)17-18-55)52(71)67-31-39(68)26-44(67)51(70)58-28-38-15-13-36(48-47(59-32-74-48)35-12-14-37-29-60-62-41(37)24-35)25-46(38)73-23-16-33-8-10-34(11-9-33)30-65-19-21-66(22-20-65)43-27-42(63-64-50(43)57)40-6-4-5-7-45(40)69/h4-15,24-25,27,29,32,39,44,49,68-69H,16-23,26,28,30-31H2,1-3H3,(H2,57,64)(H,58,70)(H,60,62)(H,61,72)/t39-,44+,49-/m1/s1.
What are the key properties of (2S,4R)-N-[[2-[2-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]ethoxy]-4-[4-(1H-indazol-6-yl)-1,3-thiazol-5-yl]phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?
(2S,4R)-N-[[2-[2-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]ethoxy]-4-[4-(1H-indazol-6-yl)-1,3-thiazol-5-yl]phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 1022.22 g/mol, XLogP of 6.65, 16 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[[2-[2-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]ethoxy]-4-[4-(1H-indazol-6-yl)-1,3-thiazol-5-yl]phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 155740405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).