N-[2-[4-[[2-[2-[2-[[[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethyl-methylamino]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C51H66F3N9O7S — CID 163268569

IUPACN-[2-[4-[[2-[2-[2-[[[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethyl-methylamino]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](N)C(C)(C)C)c(OCCOCCN(C)CC2CCC(n3cc4cc(NC(=O)c5cccc(C(F)(F)F)n5)c(C(C)(C)O)cc4n3)CC2)c1
InChIInChI=1S/C51H66F3N9O7S/c1-30-44(71-29-57-30)32-13-14-33(25-56-47(66)41-23-36(64)28-62(41)48(67)45(55)49(2,3)4)42(22-32)70-20-19-69-18-17-61(7)26-31-11-15-35(16-12-31)63-27-34-21-40(37(50(5,6)68)24-39(34)60-63)59-46(65)38-9-8-10-43(58-38)51(52,53)54/h8-10,13-14,21-22,24,27,29,31,35-36,41,45,64,68H,11-12,15-20,23,25-26,28,55H2,1-7H3,(H,56,66)(H,59,65)/t31?,35?,36-,41+,45-/m1/s1
InChIKeyFFASFMRTQDVKKL-INPVAIHVSA-N
MW1006.21 g/mol
LogP7.07
Rot. Bonds18

About N-[2-[4-[[2-[2-[2-[[[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethyl-methylamino]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[2-[4-[[2-[2-[2-[[[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethyl-methylamino]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 163268569) has the molecular formula C51H66F3N9O7S and a molecular weight of 1006.21 g/mol. Its IUPAC name is N-[2-[4-[[2-[2-[2-[[[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethyl-methylamino]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-[[2-[2-[2-[[[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethyl-methylamino]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID163268569
Molecular FormulaC51H66F3N9O7S
Molecular Weight1006.21 g/mol
Exact Mass1005.48
IUPAC NameN-[2-[4-[[2-[2-[2-[[[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethyl-methylamino]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](N)C(C)(C)C)c(OCCOCCN(C)CC2CCC(n3cc4cc(NC(=O)c5cccc(C(F)(F)F)n5)c(C(C)(C)O)cc4n3)CC2)c1
InChIInChI=1S/C51H66F3N9O7S/c1-30-44(71-29-57-30)32-13-14-33(25-56-47(66)41-23-36(64)28-62(41)48(67)45(55)49(2,3)4)42(22-32)70-20-19-69-18-17-61(7)26-31-11-15-35(16-12-31)63-27-34-21-40(37(50(5,6)68)24-39(34)60-63)59-46(65)38-9-8-10-43(58-38)51(52,53)54/h8-10,13-14,21-22,24,27,29,31,35-36,41,45,64,68H,11-12,15-20,23,25-26,28,55H2,1-7H3,(H,56,66)(H,59,65)/t31?,35?,36-,41+,45-/m1/s1
InChIKeyFFASFMRTQDVKKL-INPVAIHVSA-N
XLogP7.07
TPSA210.29 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001006.21
LogP ≤ 57.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N-[2-[4-[[2-[2-[2-[[[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethyl-methylamino]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[2-[2-[2-[[[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethyl-methylamino]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[2-[4-[[2-[2-[2-[[[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethyl-methylamino]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 163268569) is N-[2-[4-[[2-[2-[2-[[[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethyl-methylamino]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[4-[[2-[2-[2-[[[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethyl-methylamino]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[2-[4-[[2-[2-[2-[[[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethyl-methylamino]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](N)C(C)(C)C)c(OCCOCCN(C)CC2CCC(n3cc4cc(NC(=O)c5cccc(C(F)(F)F)n5)c(C(C)(C)O)cc4n3)CC2)c1.
What is the InChIKey of N-[2-[4-[[2-[2-[2-[[[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethyl-methylamino]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is FFASFMRTQDVKKL-INPVAIHVSA-N. The full InChI is InChI=1S/C51H66F3N9O7S/c1-30-44(71-29-57-30)32-13-14-33(25-56-47(66)41-23-36(64)28-62(41)48(67)45(55)49(2,3)4)42(22-32)70-20-19-69-18-17-61(7)26-31-11-15-35(16-12-31)63-27-34-21-40(37(50(5,6)68)24-39(34)60-63)59-46(65)38-9-8-10-43(58-38)51(52,53)54/h8-10,13-14,21-22,24,27,29,31,35-36,41,45,64,68H,11-12,15-20,23,25-26,28,55H2,1-7H3,(H,56,66)(H,59,65)/t31?,35?,36-,41+,45-/m1/s1.
What are the key properties of N-[2-[4-[[2-[2-[2-[[[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethyl-methylamino]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
N-[2-[4-[[2-[2-[2-[[[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethyl-methylamino]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 1006.21 g/mol, XLogP of 7.07, 18 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[2-[2-[2-[[[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethyl-methylamino]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 163268569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).