N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[2-[[2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazine-1-carbonyl]-5,6-difluoro-1-methylindole-3-carbonyl]amino]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

C51H64ClF2N13O6S — CID 153399543

IUPACN-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[2-[[2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazine-1-carbonyl]-5,6-difluoro-1-methylindole-3-carbonyl]amino]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCN(C(=O)c2c(C(=O)NCCOCCN3CCN(c4cc(Nc5ncc(C(=O)Nc6c(C)cccc6Cl)s5)nc(C)n4)CC3)c3cc(F)c(F)cc3n2C)CC1)C1CCCCC1
InChIInChI=1S/C51H64ClF2N13O6S/c1-30-10-9-13-35(52)43(30)61-47(69)39-29-57-51(74-39)60-40-28-41(59-32(3)58-40)65-17-15-64(16-18-65)23-25-73-24-14-56-48(70)42-34-26-36(53)37(54)27-38(34)63(5)45(42)50(72)67-21-19-66(20-22-67)49(71)44(33-11-7-6-8-12-33)62-46(68)31(2)55-4/h9-10,13,26-29,31,33,44,55H,6-8,11-12,14-25H2,1-5H3,(H,56,70)(H,61,69)(H,62,68)(H,57,58,59,60)/t31-,44-/m0/s1
InChIKeyWJRKMRMMSQKUNY-JCFUSDQVSA-N
MW1060.67 g/mol
LogP5.50
Rot. Bonds18

About N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[2-[[2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazine-1-carbonyl]-5,6-difluoro-1-methylindole-3-carbonyl]amino]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[2-[[2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazine-1-carbonyl]-5,6-difluoro-1-methylindole-3-carbonyl]amino]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 153399543) has the molecular formula C51H64ClF2N13O6S and a molecular weight of 1060.67 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[2-[[2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazine-1-carbonyl]-5,6-difluoro-1-methylindole-3-carbonyl]amino]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[2-[[2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazine-1-carbonyl]-5,6-difluoro-1-methylindole-3-carbonyl]amino]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
PubChem CID153399543
Molecular FormulaC51H64ClF2N13O6S
Molecular Weight1060.67 g/mol
Exact Mass1059.45
IUPAC NameN-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[2-[[2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazine-1-carbonyl]-5,6-difluoro-1-methylindole-3-carbonyl]amino]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCN(C(=O)c2c(C(=O)NCCOCCN3CCN(c4cc(Nc5ncc(C(=O)Nc6c(C)cccc6Cl)s5)nc(C)n4)CC3)c3cc(F)c(F)cc3n2C)CC1)C1CCCCC1
InChIInChI=1S/C51H64ClF2N13O6S/c1-30-10-9-13-35(52)43(30)61-47(69)39-29-57-51(74-39)60-40-28-41(59-32(3)58-40)65-17-15-64(16-18-65)23-25-73-24-14-56-48(70)42-34-26-36(53)37(54)27-38(34)63(5)45(42)50(72)67-21-19-66(20-22-67)49(71)44(33-11-7-6-8-12-33)62-46(68)31(2)55-4/h9-10,13,26-29,31,33,44,55H,6-8,11-12,14-25H2,1-5H3,(H,56,70)(H,61,69)(H,62,68)(H,57,58,59,60)/t31-,44-/m0/s1
InChIKeyWJRKMRMMSQKUNY-JCFUSDQVSA-N
XLogP5.50
TPSA211.29 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001060.67
LogP ≤ 55.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[2-[[2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazine-1-carbonyl]-5,6-difluoro-1-methylindole-3-carbonyl]amino]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[2-[[2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazine-1-carbonyl]-5,6-difluoro-1-methylindole-3-carbonyl]amino]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[2-[[2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazine-1-carbonyl]-5,6-difluoro-1-methylindole-3-carbonyl]amino]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (CID 153399543) is N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[2-[[2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazine-1-carbonyl]-5,6-difluoro-1-methylindole-3-carbonyl]amino]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[2-[[2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazine-1-carbonyl]-5,6-difluoro-1-methylindole-3-carbonyl]amino]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[2-[[2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazine-1-carbonyl]-5,6-difluoro-1-methylindole-3-carbonyl]amino]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCN(C(=O)c2c(C(=O)NCCOCCN3CCN(c4cc(Nc5ncc(C(=O)Nc6c(C)cccc6Cl)s5)nc(C)n4)CC3)c3cc(F)c(F)cc3n2C)CC1)C1CCCCC1.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[2-[[2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazine-1-carbonyl]-5,6-difluoro-1-methylindole-3-carbonyl]amino]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The InChIKey is WJRKMRMMSQKUNY-JCFUSDQVSA-N. The full InChI is InChI=1S/C51H64ClF2N13O6S/c1-30-10-9-13-35(52)43(30)61-47(69)39-29-57-51(74-39)60-40-28-41(59-32(3)58-40)65-17-15-64(16-18-65)23-25-73-24-14-56-48(70)42-34-26-36(53)37(54)27-38(34)63(5)45(42)50(72)67-21-19-66(20-22-67)49(71)44(33-11-7-6-8-12-33)62-46(68)31(2)55-4/h9-10,13,26-29,31,33,44,55H,6-8,11-12,14-25H2,1-5H3,(H,56,70)(H,61,69)(H,62,68)(H,57,58,59,60)/t31-,44-/m0/s1.
What are the key properties of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[2-[[2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazine-1-carbonyl]-5,6-difluoro-1-methylindole-3-carbonyl]amino]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[2-[[2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazine-1-carbonyl]-5,6-difluoro-1-methylindole-3-carbonyl]amino]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 1060.67 g/mol, XLogP of 5.50, 18 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-methylphenyl)-2-[[6-[4-[2-[2-[[2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazine-1-carbonyl]-5,6-difluoro-1-methylindole-3-carbonyl]amino]ethoxy]ethyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 153399543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).