tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[4-[[4-[(2R)-2-cyclohexyl-2-[[3-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]benzoyl]amino]acetyl]piperazin-1-yl]methyl]piperidin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate

C65H85ClF2N12O6 — CID 176576101

IUPACtert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[4-[[4-[(2R)-2-cyclohexyl-2-[[3-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]benzoyl]amino]acetyl]piperazin-1-yl]methyl]piperidin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1(C(=O)N[C@@H](CCN2CCC(CN3CCN(C(=O)[C@H](NC(=O)c4cccc(C5CCCN(C(=O)CNCc6ccc(F)cc6F)C5)c4)C4CCCCC4)CC3)CC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C65H85ClF2N12O6/c1-64(2,3)86-63(85)75-65(24-31-78(32-25-65)59-53-20-26-70-58(53)71-43-72-59)62(84)73-55(45-14-17-51(66)18-15-45)23-30-76-28-21-44(22-29-76)41-77-33-35-79(36-34-77)61(83)57(46-9-5-4-6-10-46)74-60(82)48-12-7-11-47(37-48)50-13-8-27-80(42-50)56(81)40-69-39-49-16-19-52(67)38-54(49)68/h7,11-12,14-20,26,37-38,43-44,46,50,55,57,69H,4-6,8-10,13,21-25,27-36,39-42H2,1-3H3,(H,73,84)(H,74,82)(H,75,85)(H,70,71,72)/t50?,55-,57+/m0/s1
InChIKeyMEGGWGBAQVBXFN-QSSDDUQASA-N
MW1203.92 g/mol
LogP8.73
Rot. Bonds19

About tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[4-[[4-[(2R)-2-cyclohexyl-2-[[3-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]benzoyl]amino]acetyl]piperazin-1-yl]methyl]piperidin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate

tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[4-[[4-[(2R)-2-cyclohexyl-2-[[3-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]benzoyl]amino]acetyl]piperazin-1-yl]methyl]piperidin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate (PubChem CID 176576101) has the molecular formula C65H85ClF2N12O6 and a molecular weight of 1203.92 g/mol. Its IUPAC name is tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[4-[[4-[(2R)-2-cyclohexyl-2-[[3-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]benzoyl]amino]acetyl]piperazin-1-yl]methyl]piperidin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[4-[[4-[(2R)-2-cyclohexyl-2-[[3-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]benzoyl]amino]acetyl]piperazin-1-yl]methyl]piperidin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate
PubChem CID176576101
Molecular FormulaC65H85ClF2N12O6
Molecular Weight1203.92 g/mol
Exact Mass1202.64
IUPAC Nametert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[4-[[4-[(2R)-2-cyclohexyl-2-[[3-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]benzoyl]amino]acetyl]piperazin-1-yl]methyl]piperidin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1(C(=O)N[C@@H](CCN2CCC(CN3CCN(C(=O)[C@H](NC(=O)c4cccc(C5CCCN(C(=O)CNCc6ccc(F)cc6F)C5)c4)C4CCCCC4)CC3)CC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C65H85ClF2N12O6/c1-64(2,3)86-63(85)75-65(24-31-78(32-25-65)59-53-20-26-70-58(53)71-43-72-59)62(84)73-55(45-14-17-51(66)18-15-45)23-30-76-28-21-44(22-29-76)41-77-33-35-79(36-34-77)61(83)57(46-9-5-4-6-10-46)74-60(82)48-12-7-11-47(37-48)50-13-8-27-80(42-50)56(81)40-69-39-49-16-19-52(67)38-54(49)68/h7,11-12,14-20,26,37-38,43-44,46,50,55,57,69H,4-6,8-10,13,21-25,27-36,39-42H2,1-3H3,(H,73,84)(H,74,82)(H,75,85)(H,70,71,72)/t50?,55-,57+/m0/s1
InChIKeyMEGGWGBAQVBXFN-QSSDDUQASA-N
XLogP8.73
TPSA200.47 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001203.92
LogP ≤ 58.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[4-[[4-[(2R)-2-cyclohexyl-2-[[3-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]benzoyl]amino]acetyl]piperazin-1-yl]methyl]piperidin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate with MolForge

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Related Compounds

(R)-4-amino-2-(4-chlorophenyl)-1-(4-(5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl)-4-methylpentan-1-one
CID 44198879
4-amino-2-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-4-methylpentan-1-one
CID 68759381
tert-butyl N-[2-(4-chlorophenyl)-3-[4-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate
CID 68759901
(S)-tert-butyl 2-(4-chlorophenyl)-3-(4-(5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl)-3-oxopropyl(isopropyl)carbamate
CID 68759903
[3-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid
CID 68761220
tert-butyl 5-[(1S)-1-(4-chloro-3-fluorophenyl)-2-oxo-2-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]ethyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 68761232
(S)-tert-butyl 5-((S)-1-(4-chloro-3-fluorophenyl)-2-oxo-2-(4-(5-phenyl-1H-pyrrolo[2,3-b]pyri din-4-yl)piperazin-1-yl)ethyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 68761234
tert-butyl N-[3-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 68761477
(R)-tert-butyl 3-(4-chlorophenyl)-1-(4-(5-(3-fluorophenyl)-1H-pyrrolo [2,3-b]pyridin-4-yl)piperazin-1-yl)-1-oxopropan-2-ylcarbamate
CID 68761478
tert-butyl N-[4-(4-chlorophenyl)-5-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-2-methyl-5-oxopentan-2-yl]carbamate
CID 68761594
(R)-tert-Butyl 4-(4-chlorophenyl)-5-(4-(5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl)-2-methyl-5-oxopentan-2-ylcarbamate
CID 68761596
tert-butyl N-[4-(4-chlorophenyl)-5-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-5-oxopentan-2-yl]-N-methylcarbamate
CID 68761599

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[4-[[4-[(2R)-2-cyclohexyl-2-[[3-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]benzoyl]amino]acetyl]piperazin-1-yl]methyl]piperidin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[4-[[4-[(2R)-2-cyclohexyl-2-[[3-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]benzoyl]amino]acetyl]piperazin-1-yl]methyl]piperidin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate (CID 176576101) is tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[4-[[4-[(2R)-2-cyclohexyl-2-[[3-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]benzoyl]amino]acetyl]piperazin-1-yl]methyl]piperidin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[4-[[4-[(2R)-2-cyclohexyl-2-[[3-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]benzoyl]amino]acetyl]piperazin-1-yl]methyl]piperidin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[4-[[4-[(2R)-2-cyclohexyl-2-[[3-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]benzoyl]amino]acetyl]piperazin-1-yl]methyl]piperidin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1(C(=O)N[C@@H](CCN2CCC(CN3CCN(C(=O)[C@H](NC(=O)c4cccc(C5CCCN(C(=O)CNCc6ccc(F)cc6F)C5)c4)C4CCCCC4)CC3)CC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1.
What is the InChIKey of tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[4-[[4-[(2R)-2-cyclohexyl-2-[[3-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]benzoyl]amino]acetyl]piperazin-1-yl]methyl]piperidin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate?
The InChIKey is MEGGWGBAQVBXFN-QSSDDUQASA-N. The full InChI is InChI=1S/C65H85ClF2N12O6/c1-64(2,3)86-63(85)75-65(24-31-78(32-25-65)59-53-20-26-70-58(53)71-43-72-59)62(84)73-55(45-14-17-51(66)18-15-45)23-30-76-28-21-44(22-29-76)41-77-33-35-79(36-34-77)61(83)57(46-9-5-4-6-10-46)74-60(82)48-12-7-11-47(37-48)50-13-8-27-80(42-50)56(81)40-69-39-49-16-19-52(67)38-54(49)68/h7,11-12,14-20,26,37-38,43-44,46,50,55,57,69H,4-6,8-10,13,21-25,27-36,39-42H2,1-3H3,(H,73,84)(H,74,82)(H,75,85)(H,70,71,72)/t50?,55-,57+/m0/s1.
What are the key properties of tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[4-[[4-[(2R)-2-cyclohexyl-2-[[3-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]benzoyl]amino]acetyl]piperazin-1-yl]methyl]piperidin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate?
tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[4-[[4-[(2R)-2-cyclohexyl-2-[[3-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]benzoyl]amino]acetyl]piperazin-1-yl]methyl]piperidin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate has a molecular weight of 1203.92 g/mol, XLogP of 8.73, 19 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[4-[[4-[(2R)-2-cyclohexyl-2-[[3-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]benzoyl]amino]acetyl]piperazin-1-yl]methyl]piperidin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate is sourced from PubChem (CID 176576101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).