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

C61H82ClFN10O7 — CID 176575830

IUPACtert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[4-[1-[(2R)-2-cyclohexyl-2-[[2-fluoro-3-[1-(1-methylcyclopropanecarbonyl)piperidin-3-yl]benzoyl]amino]acetyl]piperidin-4-yl]oxypiperidin-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(OC3CCN(C(=O)[C@H](NC(=O)c4cccc(C5CCCN(C(=O)C6(C)CC6)C5)c4F)C4CCCCC4)CC3)CC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C61H82ClFN10O7/c1-59(2,3)80-58(78)69-61(27-36-71(37-28-61)53-48-19-29-64-52(48)65-39-66-53)56(76)67-49(40-15-17-43(62)18-16-40)24-33-70-31-20-44(21-32-70)79-45-22-34-72(35-23-45)55(75)51(41-10-6-5-7-11-41)68-54(74)47-14-8-13-46(50(47)63)42-12-9-30-73(38-42)57(77)60(4)25-26-60/h8,13-19,29,39,41-42,44-45,49,51H,5-7,9-12,20-28,30-38H2,1-4H3,(H,67,76)(H,68,74)(H,69,78)(H,64,65,66)/t42?,49-,51+/m0/s1
InChIKeyXWWLTQAPBAHFQX-JQHZBQLSSA-N
MW1121.84 g/mol
LogP9.22
Rot. Bonds16

About tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[4-[1-[(2R)-2-cyclohexyl-2-[[2-fluoro-3-[1-(1-methylcyclopropanecarbonyl)piperidin-3-yl]benzoyl]amino]acetyl]piperidin-4-yl]oxypiperidin-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-[1-[(2R)-2-cyclohexyl-2-[[2-fluoro-3-[1-(1-methylcyclopropanecarbonyl)piperidin-3-yl]benzoyl]amino]acetyl]piperidin-4-yl]oxypiperidin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate (PubChem CID 176575830) has the molecular formula C61H82ClFN10O7 and a molecular weight of 1121.84 g/mol. Its IUPAC name is tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[4-[1-[(2R)-2-cyclohexyl-2-[[2-fluoro-3-[1-(1-methylcyclopropanecarbonyl)piperidin-3-yl]benzoyl]amino]acetyl]piperidin-4-yl]oxypiperidin-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-[1-[(2R)-2-cyclohexyl-2-[[2-fluoro-3-[1-(1-methylcyclopropanecarbonyl)piperidin-3-yl]benzoyl]amino]acetyl]piperidin-4-yl]oxypiperidin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate
PubChem CID176575830
Molecular FormulaC61H82ClFN10O7
Molecular Weight1121.84 g/mol
Exact Mass1120.60
IUPAC Nametert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[4-[1-[(2R)-2-cyclohexyl-2-[[2-fluoro-3-[1-(1-methylcyclopropanecarbonyl)piperidin-3-yl]benzoyl]amino]acetyl]piperidin-4-yl]oxypiperidin-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(OC3CCN(C(=O)[C@H](NC(=O)c4cccc(C5CCCN(C(=O)C6(C)CC6)C5)c4F)C4CCCCC4)CC3)CC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C61H82ClFN10O7/c1-59(2,3)80-58(78)69-61(27-36-71(37-28-61)53-48-19-29-64-52(48)65-39-66-53)56(76)67-49(40-15-17-43(62)18-16-40)24-33-70-31-20-44(21-32-70)79-45-22-34-72(35-23-45)55(75)51(41-10-6-5-7-11-41)68-54(74)47-14-8-13-46(50(47)63)42-12-9-30-73(38-42)57(77)60(4)25-26-60/h8,13-19,29,39,41-42,44-45,49,51H,5-7,9-12,20-28,30-38H2,1-4H3,(H,67,76)(H,68,74)(H,69,78)(H,64,65,66)/t42?,49-,51+/m0/s1
InChIKeyXWWLTQAPBAHFQX-JQHZBQLSSA-N
XLogP9.22
TPSA194.43 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001121.84
LogP ≤ 59.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[4-[1-[(2R)-2-cyclohexyl-2-[[2-fluoro-3-[1-(1-methylcyclopropanecarbonyl)piperidin-3-yl]benzoyl]amino]acetyl]piperidin-4-yl]oxypiperidin-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

4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 139483394
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
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
tert-butyl N-[2-(4-chlorophenyl)-3-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate
CID 68762434
(S)-tert-Butyl 2-(4-chlorophenyl)-3-(4-(5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl)-3-oxopropyl(isopropyl)carbamate
CID 68762435

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[4-[1-[(2R)-2-cyclohexyl-2-[[2-fluoro-3-[1-(1-methylcyclopropanecarbonyl)piperidin-3-yl]benzoyl]amino]acetyl]piperidin-4-yl]oxypiperidin-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-[1-[(2R)-2-cyclohexyl-2-[[2-fluoro-3-[1-(1-methylcyclopropanecarbonyl)piperidin-3-yl]benzoyl]amino]acetyl]piperidin-4-yl]oxypiperidin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate (CID 176575830) is tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[4-[1-[(2R)-2-cyclohexyl-2-[[2-fluoro-3-[1-(1-methylcyclopropanecarbonyl)piperidin-3-yl]benzoyl]amino]acetyl]piperidin-4-yl]oxypiperidin-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-[1-[(2R)-2-cyclohexyl-2-[[2-fluoro-3-[1-(1-methylcyclopropanecarbonyl)piperidin-3-yl]benzoyl]amino]acetyl]piperidin-4-yl]oxypiperidin-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-[1-[(2R)-2-cyclohexyl-2-[[2-fluoro-3-[1-(1-methylcyclopropanecarbonyl)piperidin-3-yl]benzoyl]amino]acetyl]piperidin-4-yl]oxypiperidin-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(OC3CCN(C(=O)[C@H](NC(=O)c4cccc(C5CCCN(C(=O)C6(C)CC6)C5)c4F)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-[1-[(2R)-2-cyclohexyl-2-[[2-fluoro-3-[1-(1-methylcyclopropanecarbonyl)piperidin-3-yl]benzoyl]amino]acetyl]piperidin-4-yl]oxypiperidin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate?
The InChIKey is XWWLTQAPBAHFQX-JQHZBQLSSA-N. The full InChI is InChI=1S/C61H82ClFN10O7/c1-59(2,3)80-58(78)69-61(27-36-71(37-28-61)53-48-19-29-64-52(48)65-39-66-53)56(76)67-49(40-15-17-43(62)18-16-40)24-33-70-31-20-44(21-32-70)79-45-22-34-72(35-23-45)55(75)51(41-10-6-5-7-11-41)68-54(74)47-14-8-13-46(50(47)63)42-12-9-30-73(38-42)57(77)60(4)25-26-60/h8,13-19,29,39,41-42,44-45,49,51H,5-7,9-12,20-28,30-38H2,1-4H3,(H,67,76)(H,68,74)(H,69,78)(H,64,65,66)/t42?,49-,51+/m0/s1.
What are the key properties of tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[4-[1-[(2R)-2-cyclohexyl-2-[[2-fluoro-3-[1-(1-methylcyclopropanecarbonyl)piperidin-3-yl]benzoyl]amino]acetyl]piperidin-4-yl]oxypiperidin-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-[1-[(2R)-2-cyclohexyl-2-[[2-fluoro-3-[1-(1-methylcyclopropanecarbonyl)piperidin-3-yl]benzoyl]amino]acetyl]piperidin-4-yl]oxypiperidin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate has a molecular weight of 1121.84 g/mol, XLogP of 9.22, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[4-[1-[(2R)-2-cyclohexyl-2-[[2-fluoro-3-[1-(1-methylcyclopropanecarbonyl)piperidin-3-yl]benzoyl]amino]acetyl]piperidin-4-yl]oxypiperidin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate is sourced from PubChem (CID 176575830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).