tert-butyl N-[4-[[(1S)-3-[4-[2-[4-[[1-[[5-amino-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazin-1-yl]-1-(4-chlorophenyl)propyl]-methylcarbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;sulfane

C58H77ClF4N12O5S — CID 176577456

IUPACtert-butyl N-[4-[[(1S)-3-[4-[2-[4-[[1-[[5-amino-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazin-1-yl]-1-(4-chlorophenyl)propyl]-methylcarbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;sulfane
SMILESCN(C(=O)C1(NC(=O)OC(C)(C)C)CCN(c2ncnc3[nH]ccc23)CC1)[C@@H](CCN1CCN(C(=O)CN2CCN(CC3CCN(Cc4cc(N)ccc4OCc4ccc(F)c(C(F)(F)F)c4)CC3)CC2)CC1)c1ccc(Cl)cc1.S
InChIInChI=1S/C58H75ClF4N12O5.H2S/c1-56(2,3)80-55(78)68-57(17-23-75(24-18-57)53-46-13-19-65-52(46)66-39-67-53)54(77)69(4)49(42-6-8-44(59)9-7-42)16-22-70-29-31-74(32-30-70)51(76)37-73-27-25-72(26-28-73)35-40-14-20-71(21-15-40)36-43-34-45(64)10-12-50(43)79-38-41-5-11-48(60)47(33-41)58(61,62)63;/h5-13,19,33-34,39-40,49H,14-18,20-32,35-38,64H2,1-4H3,(H,68,78)(H,65,66,67);1H2/t49-;/m0./s1
InChIKeyKYQUXOPFUMEOOX-YPZRYCBOSA-N
MW1165.84 g/mol
LogP8.17
Rot. Bonds17

About tert-butyl N-[4-[[(1S)-3-[4-[2-[4-[[1-[[5-amino-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazin-1-yl]-1-(4-chlorophenyl)propyl]-methylcarbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;sulfane

tert-butyl N-[4-[[(1S)-3-[4-[2-[4-[[1-[[5-amino-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazin-1-yl]-1-(4-chlorophenyl)propyl]-methylcarbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;sulfane (PubChem CID 176577456) has the molecular formula C58H77ClF4N12O5S and a molecular weight of 1165.84 g/mol. Its IUPAC name is tert-butyl N-[4-[[(1S)-3-[4-[2-[4-[[1-[[5-amino-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazin-1-yl]-1-(4-chlorophenyl)propyl]-methylcarbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;sulfane.

Molecular Properties

Compound Nametert-butyl N-[4-[[(1S)-3-[4-[2-[4-[[1-[[5-amino-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazin-1-yl]-1-(4-chlorophenyl)propyl]-methylcarbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;sulfane
PubChem CID176577456
Molecular FormulaC58H77ClF4N12O5S
Molecular Weight1165.84 g/mol
Exact Mass1164.55
IUPAC Nametert-butyl N-[4-[[(1S)-3-[4-[2-[4-[[1-[[5-amino-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazin-1-yl]-1-(4-chlorophenyl)propyl]-methylcarbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;sulfane
SMILESCN(C(=O)C1(NC(=O)OC(C)(C)C)CCN(c2ncnc3[nH]ccc23)CC1)[C@@H](CCN1CCN(C(=O)CN2CCN(CC3CCN(Cc4cc(N)ccc4OCc4ccc(F)c(C(F)(F)F)c4)CC3)CC2)CC1)c1ccc(Cl)cc1.S
InChIInChI=1S/C58H75ClF4N12O5.H2S/c1-56(2,3)80-55(78)68-57(17-23-75(24-18-57)53-46-13-19-65-52(46)66-39-67-53)54(77)69(4)49(42-6-8-44(59)9-7-42)16-22-70-29-31-74(32-30-70)51(76)37-73-27-25-72(26-28-73)35-40-14-20-71(21-15-40)36-43-34-45(64)10-12-50(43)79-38-41-5-11-48(60)47(33-41)58(61,62)63;/h5-13,19,33-34,39-40,49H,14-18,20-32,35-38,64H2,1-4H3,(H,68,78)(H,65,66,67);1H2/t49-;/m0./s1
InChIKeyKYQUXOPFUMEOOX-YPZRYCBOSA-N
XLogP8.17
TPSA171.97 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001165.84
LogP ≤ 58.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-[[(1S)-3-[4-[2-[4-[[1-[[5-amino-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazin-1-yl]-1-(4-chlorophenyl)propyl]-methylcarbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[(1S)-3-[4-[2-[4-[[1-[[5-amino-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazin-1-yl]-1-(4-chlorophenyl)propyl]-methylcarbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;sulfane?
The IUPAC name of tert-butyl N-[4-[[(1S)-3-[4-[2-[4-[[1-[[5-amino-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazin-1-yl]-1-(4-chlorophenyl)propyl]-methylcarbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;sulfane (CID 176577456) is tert-butyl N-[4-[[(1S)-3-[4-[2-[4-[[1-[[5-amino-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazin-1-yl]-1-(4-chlorophenyl)propyl]-methylcarbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;sulfane.
What is the SMILES notation for tert-butyl N-[4-[[(1S)-3-[4-[2-[4-[[1-[[5-amino-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazin-1-yl]-1-(4-chlorophenyl)propyl]-methylcarbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;sulfane?
The canonical SMILES for tert-butyl N-[4-[[(1S)-3-[4-[2-[4-[[1-[[5-amino-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazin-1-yl]-1-(4-chlorophenyl)propyl]-methylcarbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;sulfane is CN(C(=O)C1(NC(=O)OC(C)(C)C)CCN(c2ncnc3[nH]ccc23)CC1)[C@@H](CCN1CCN(C(=O)CN2CCN(CC3CCN(Cc4cc(N)ccc4OCc4ccc(F)c(C(F)(F)F)c4)CC3)CC2)CC1)c1ccc(Cl)cc1.S.
What is the InChIKey of tert-butyl N-[4-[[(1S)-3-[4-[2-[4-[[1-[[5-amino-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazin-1-yl]-1-(4-chlorophenyl)propyl]-methylcarbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;sulfane?
The InChIKey is KYQUXOPFUMEOOX-YPZRYCBOSA-N. The full InChI is InChI=1S/C58H75ClF4N12O5.H2S/c1-56(2,3)80-55(78)68-57(17-23-75(24-18-57)53-46-13-19-65-52(46)66-39-67-53)54(77)69(4)49(42-6-8-44(59)9-7-42)16-22-70-29-31-74(32-30-70)51(76)37-73-27-25-72(26-28-73)35-40-14-20-71(21-15-40)36-43-34-45(64)10-12-50(43)79-38-41-5-11-48(60)47(33-41)58(61,62)63;/h5-13,19,33-34,39-40,49H,14-18,20-32,35-38,64H2,1-4H3,(H,68,78)(H,65,66,67);1H2/t49-;/m0./s1.
What are the key properties of tert-butyl N-[4-[[(1S)-3-[4-[2-[4-[[1-[[5-amino-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazin-1-yl]-1-(4-chlorophenyl)propyl]-methylcarbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;sulfane?
tert-butyl N-[4-[[(1S)-3-[4-[2-[4-[[1-[[5-amino-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazin-1-yl]-1-(4-chlorophenyl)propyl]-methylcarbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;sulfane has a molecular weight of 1165.84 g/mol, XLogP of 8.17, 17 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[(1S)-3-[4-[2-[4-[[1-[[5-amino-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazin-1-yl]-1-(4-chlorophenyl)propyl]-methylcarbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;sulfane is sourced from PubChem (CID 176577456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).