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

C57H71ClF4N12O7 — CID 176575969

IUPACtert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[4-[2-[4-[[1-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-nitrophenyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazin-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](CCN2CCN(C(=O)CN3CCN(CC4CCN(Cc5cc([N+](=O)[O-])ccc5OCc5ccc(F)c(C(F)(F)F)c5)CC4)CC3)CC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C57H71ClF4N12O7/c1-55(2,3)81-54(77)67-56(16-22-73(23-17-56)52-45-12-18-63-51(45)64-38-65-52)53(76)66-48(41-5-7-43(58)8-6-41)15-21-68-28-30-72(31-29-68)50(75)36-71-26-24-70(25-27-71)34-39-13-19-69(20-14-39)35-42-33-44(74(78)79)9-11-49(42)80-37-40-4-10-47(59)46(32-40)57(60,61)62/h4-12,18,32-33,38-39,48H,13-17,19-31,34-37H2,1-3H3,(H,66,76)(H,67,77)(H,63,64,65)/t48-/m0/s1
InChIKeyWVMDWCSIZFEIHO-DYVQZXGMSA-N
MW1147.72 g/mol
LogP8.04
Rot. Bonds18

About tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[4-[2-[4-[[1-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-nitrophenyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazin-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-[2-[4-[[1-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-nitrophenyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate (PubChem CID 176575969) has the molecular formula C57H71ClF4N12O7 and a molecular weight of 1147.72 g/mol. Its IUPAC name is tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[4-[2-[4-[[1-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-nitrophenyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazin-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-[2-[4-[[1-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-nitrophenyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate
PubChem CID176575969
Molecular FormulaC57H71ClF4N12O7
Molecular Weight1147.72 g/mol
Exact Mass1146.52
IUPAC Nametert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[4-[2-[4-[[1-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-nitrophenyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazin-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](CCN2CCN(C(=O)CN3CCN(CC4CCN(Cc5cc([N+](=O)[O-])ccc5OCc5ccc(F)c(C(F)(F)F)c5)CC4)CC3)CC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C57H71ClF4N12O7/c1-55(2,3)81-54(77)67-56(16-22-73(23-17-56)52-45-12-18-63-51(45)64-38-65-52)53(76)66-48(41-5-7-43(58)8-6-41)15-21-68-28-30-72(31-29-68)50(75)36-71-26-24-70(25-27-71)34-39-13-19-69(20-14-39)35-42-33-44(74(78)79)9-11-49(42)80-37-40-4-10-47(59)46(32-40)57(60,61)62/h4-12,18,32-33,38-39,48H,13-17,19-31,34-37H2,1-3H3,(H,66,76)(H,67,77)(H,63,64,65)/t48-/m0/s1
InChIKeyWVMDWCSIZFEIHO-DYVQZXGMSA-N
XLogP8.04
TPSA197.88 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001147.72
LogP ≤ 58.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[4-[2-[4-[[1-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-nitrophenyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazin-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-[2-[4-[[1-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-nitrophenyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate (CID 176575969) is tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[4-[2-[4-[[1-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-nitrophenyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazin-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-[2-[4-[[1-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-nitrophenyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazin-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-[2-[4-[[1-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-nitrophenyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazin-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](CCN2CCN(C(=O)CN3CCN(CC4CCN(Cc5cc([N+](=O)[O-])ccc5OCc5ccc(F)c(C(F)(F)F)c5)CC4)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-[2-[4-[[1-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-nitrophenyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate?
The InChIKey is WVMDWCSIZFEIHO-DYVQZXGMSA-N. The full InChI is InChI=1S/C57H71ClF4N12O7/c1-55(2,3)81-54(77)67-56(16-22-73(23-17-56)52-45-12-18-63-51(45)64-38-65-52)53(76)66-48(41-5-7-43(58)8-6-41)15-21-68-28-30-72(31-29-68)50(75)36-71-26-24-70(25-27-71)34-39-13-19-69(20-14-39)35-42-33-44(74(78)79)9-11-49(42)80-37-40-4-10-47(59)46(32-40)57(60,61)62/h4-12,18,32-33,38-39,48H,13-17,19-31,34-37H2,1-3H3,(H,66,76)(H,67,77)(H,63,64,65)/t48-/m0/s1.
What are the key properties of tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[4-[2-[4-[[1-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-nitrophenyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazin-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-[2-[4-[[1-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-nitrophenyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate has a molecular weight of 1147.72 g/mol, XLogP of 8.04, 18 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[4-[2-[4-[[1-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-nitrophenyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]piperazin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate is sourced from PubChem (CID 176575969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).