N-[2-[2-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[2-[(3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-4-(2-fluoro-4-methylphenyl)pyrrolidin-2-yl]-2-oxoethyl]-4-methoxybenzamide

C65H80ClF2N9O8 — CID 157349658

IUPACN-[2-[2-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[2-[(3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-4-(2-fluoro-4-methylphenyl)pyrrolidin-2-yl]-2-oxoethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCCOCCOCCOCCOCCOC2CCC(Nc3nccc(-c4cnn(Cc5ccccc5)c4N(C)C)n3)CC2)cc1CC(=O)C1N[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(C)cc2F)[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C65H80ClF2N9O8/c1-43-16-22-51(53(67)36-43)65(42-69)57(39-64(2,3)4)75-60(58(65)49-14-11-15-52(66)59(49)68)55(78)38-46-37-45(17-23-56(46)80-7)61(79)70-26-27-81-28-29-82-30-31-83-32-33-84-34-35-85-48-20-18-47(19-21-48)73-63-71-25-24-54(74-63)50-40-72-77(62(50)76(5)6)41-44-12-9-8-10-13-44/h8-17,22-25,36-37,40,47-48,57-58,60,75H,18-21,26-35,38-39,41H2,1-7H3,(H,70,79)(H,71,73,74)/t47?,48?,57-,58-,60?,65-/m0/s1
InChIKeyBHJLZXKGQBGUKX-CESVMDFTSA-N
MW1188.86 g/mol
LogP10.07
Rot. Bonds30

About N-[2-[2-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[2-[(3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-4-(2-fluoro-4-methylphenyl)pyrrolidin-2-yl]-2-oxoethyl]-4-methoxybenzamide

N-[2-[2-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[2-[(3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-4-(2-fluoro-4-methylphenyl)pyrrolidin-2-yl]-2-oxoethyl]-4-methoxybenzamide (PubChem CID 157349658) has the molecular formula C65H80ClF2N9O8 and a molecular weight of 1188.86 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[2-[(3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-4-(2-fluoro-4-methylphenyl)pyrrolidin-2-yl]-2-oxoethyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[2-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[2-[(3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-4-(2-fluoro-4-methylphenyl)pyrrolidin-2-yl]-2-oxoethyl]-4-methoxybenzamide
PubChem CID157349658
Molecular FormulaC65H80ClF2N9O8
Molecular Weight1188.86 g/mol
Exact Mass1187.58
IUPAC NameN-[2-[2-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[2-[(3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-4-(2-fluoro-4-methylphenyl)pyrrolidin-2-yl]-2-oxoethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCCOCCOCCOCCOCCOC2CCC(Nc3nccc(-c4cnn(Cc5ccccc5)c4N(C)C)n3)CC2)cc1CC(=O)C1N[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(C)cc2F)[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C65H80ClF2N9O8/c1-43-16-22-51(53(67)36-43)65(42-69)57(39-64(2,3)4)75-60(58(65)49-14-11-15-52(66)59(49)68)55(78)38-46-37-45(17-23-56(46)80-7)61(79)70-26-27-81-28-29-82-30-31-83-32-33-84-34-35-85-48-20-18-47(19-21-48)73-63-71-25-24-54(74-63)50-40-72-77(62(50)76(5)6)41-44-12-9-8-10-13-44/h8-17,22-25,36-37,40,47-48,57-58,60,75H,18-21,26-35,38-39,41H2,1-7H3,(H,70,79)(H,71,73,74)/t47?,48?,57-,58-,60?,65-/m0/s1
InChIKeyBHJLZXKGQBGUKX-CESVMDFTSA-N
XLogP10.07
TPSA196.24 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds30
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001188.86
LogP ≤ 510.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze N-[2-[2-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[2-[(3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-4-(2-fluoro-4-methylphenyl)pyrrolidin-2-yl]-2-oxoethyl]-4-methoxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[2-[(3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-4-(2-fluoro-4-methylphenyl)pyrrolidin-2-yl]-2-oxoethyl]-4-methoxybenzamide?
The IUPAC name of N-[2-[2-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[2-[(3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-4-(2-fluoro-4-methylphenyl)pyrrolidin-2-yl]-2-oxoethyl]-4-methoxybenzamide (CID 157349658) is N-[2-[2-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[2-[(3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-4-(2-fluoro-4-methylphenyl)pyrrolidin-2-yl]-2-oxoethyl]-4-methoxybenzamide.
What is the SMILES notation for N-[2-[2-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[2-[(3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-4-(2-fluoro-4-methylphenyl)pyrrolidin-2-yl]-2-oxoethyl]-4-methoxybenzamide?
The canonical SMILES for N-[2-[2-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[2-[(3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-4-(2-fluoro-4-methylphenyl)pyrrolidin-2-yl]-2-oxoethyl]-4-methoxybenzamide is COc1ccc(C(=O)NCCOCCOCCOCCOCCOC2CCC(Nc3nccc(-c4cnn(Cc5ccccc5)c4N(C)C)n3)CC2)cc1CC(=O)C1N[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(C)cc2F)[C@H]1c1cccc(Cl)c1F.
What is the InChIKey of N-[2-[2-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[2-[(3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-4-(2-fluoro-4-methylphenyl)pyrrolidin-2-yl]-2-oxoethyl]-4-methoxybenzamide?
The InChIKey is BHJLZXKGQBGUKX-CESVMDFTSA-N. The full InChI is InChI=1S/C65H80ClF2N9O8/c1-43-16-22-51(53(67)36-43)65(42-69)57(39-64(2,3)4)75-60(58(65)49-14-11-15-52(66)59(49)68)55(78)38-46-37-45(17-23-56(46)80-7)61(79)70-26-27-81-28-29-82-30-31-83-32-33-84-34-35-85-48-20-18-47(19-21-48)73-63-71-25-24-54(74-63)50-40-72-77(62(50)76(5)6)41-44-12-9-8-10-13-44/h8-17,22-25,36-37,40,47-48,57-58,60,75H,18-21,26-35,38-39,41H2,1-7H3,(H,70,79)(H,71,73,74)/t47?,48?,57-,58-,60?,65-/m0/s1.
What are the key properties of N-[2-[2-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[2-[(3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-4-(2-fluoro-4-methylphenyl)pyrrolidin-2-yl]-2-oxoethyl]-4-methoxybenzamide?
N-[2-[2-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[2-[(3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-4-(2-fluoro-4-methylphenyl)pyrrolidin-2-yl]-2-oxoethyl]-4-methoxybenzamide has a molecular weight of 1188.86 g/mol, XLogP of 10.07, 30 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[2-[(3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-4-(2-fluoro-4-methylphenyl)pyrrolidin-2-yl]-2-oxoethyl]-4-methoxybenzamide is sourced from PubChem (CID 157349658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).