tert-butyl N-[4-[[1-(4-chlorophenyl)-3-[4-[2-[4-[[1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]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

C66H80ClF3N12O6 — CID 176577123

IUPACtert-butyl N-[4-[[1-(4-chlorophenyl)-3-[4-[2-[4-[[1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]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)NC(CCN2CCN(C(=O)CN3CCN(CC4CCN(C(=O)c5ccc(C6CCN(C(=O)c7cccc8c(C(F)(F)F)cccc78)CC6)cc5)CC4)CC3)CC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C66H80ClF3N12O6/c1-64(2,3)88-63(87)75-65(24-32-80(33-25-65)59-54-18-26-71-58(54)72-44-73-59)62(86)74-56(48-14-16-50(67)17-15-48)23-27-76-38-40-79(41-39-76)57(83)43-78-36-34-77(35-37-78)42-45-19-28-81(29-20-45)60(84)49-12-10-46(11-13-49)47-21-30-82(31-22-47)61(85)53-8-4-7-52-51(53)6-5-9-55(52)66(68,69)70/h4-18,26,44-45,47,56H,19-25,27-43H2,1-3H3,(H,74,86)(H,75,87)(H,71,72,73)
InChIKeyIEYMANXRLVEBBX-UHFFFAOYSA-N
MW1229.89 g/mol
LogP9.23
Rot. Bonds15

About tert-butyl N-[4-[[1-(4-chlorophenyl)-3-[4-[2-[4-[[1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]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-[[1-(4-chlorophenyl)-3-[4-[2-[4-[[1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]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 176577123) has the molecular formula C66H80ClF3N12O6 and a molecular weight of 1229.89 g/mol. Its IUPAC name is tert-butyl N-[4-[[1-(4-chlorophenyl)-3-[4-[2-[4-[[1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]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-[[1-(4-chlorophenyl)-3-[4-[2-[4-[[1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]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 CID176577123
Molecular FormulaC66H80ClF3N12O6
Molecular Weight1229.89 g/mol
Exact Mass1228.60
IUPAC Nametert-butyl N-[4-[[1-(4-chlorophenyl)-3-[4-[2-[4-[[1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]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)NC(CCN2CCN(C(=O)CN3CCN(CC4CCN(C(=O)c5ccc(C6CCN(C(=O)c7cccc8c(C(F)(F)F)cccc78)CC6)cc5)CC4)CC3)CC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C66H80ClF3N12O6/c1-64(2,3)88-63(87)75-65(24-32-80(33-25-65)59-54-18-26-71-58(54)72-44-73-59)62(86)74-56(48-14-16-50(67)17-15-48)23-27-76-38-40-79(41-39-76)57(83)43-78-36-34-77(35-37-78)42-45-19-28-81(29-20-45)60(84)49-12-10-46(11-13-49)47-21-30-82(31-22-47)61(85)53-8-4-7-52-51(53)6-5-9-55(52)66(68,69)70/h4-18,26,44-45,47,56H,19-25,27-43H2,1-3H3,(H,74,86)(H,75,87)(H,71,72,73)
InChIKeyIEYMANXRLVEBBX-UHFFFAOYSA-N
XLogP9.23
TPSA182.89 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001229.89
LogP ≤ 59.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze tert-butyl N-[4-[[1-(4-chlorophenyl)-3-[4-[2-[4-[[1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]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

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Related Compounds

US10457669, Example 1003
CID 129077424
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 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
tert-butyl N-[2-(4-chlorophenyl)-3-[4-[5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate
CID 68783512
tert-butyl (2S)-2-(4-chlorophenyl)-3-(4-(5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl)-3-oxopropyl(isopropyl)carbamate
CID 86649340

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[1-(4-chlorophenyl)-3-[4-[2-[4-[[1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]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-[[1-(4-chlorophenyl)-3-[4-[2-[4-[[1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]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 176577123) is tert-butyl N-[4-[[1-(4-chlorophenyl)-3-[4-[2-[4-[[1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]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-[[1-(4-chlorophenyl)-3-[4-[2-[4-[[1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]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-[[1-(4-chlorophenyl)-3-[4-[2-[4-[[1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]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)NC(CCN2CCN(C(=O)CN3CCN(CC4CCN(C(=O)c5ccc(C6CCN(C(=O)c7cccc8c(C(F)(F)F)cccc78)CC6)cc5)CC4)CC3)CC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1.
What is the InChIKey of tert-butyl N-[4-[[1-(4-chlorophenyl)-3-[4-[2-[4-[[1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]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 IEYMANXRLVEBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H80ClF3N12O6/c1-64(2,3)88-63(87)75-65(24-32-80(33-25-65)59-54-18-26-71-58(54)72-44-73-59)62(86)74-56(48-14-16-50(67)17-15-48)23-27-76-38-40-79(41-39-76)57(83)43-78-36-34-77(35-37-78)42-45-19-28-81(29-20-45)60(84)49-12-10-46(11-13-49)47-21-30-82(31-22-47)61(85)53-8-4-7-52-51(53)6-5-9-55(52)66(68,69)70/h4-18,26,44-45,47,56H,19-25,27-43H2,1-3H3,(H,74,86)(H,75,87)(H,71,72,73).
What are the key properties of tert-butyl N-[4-[[1-(4-chlorophenyl)-3-[4-[2-[4-[[1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]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-[[1-(4-chlorophenyl)-3-[4-[2-[4-[[1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]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 1229.89 g/mol, XLogP of 9.23, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[1-(4-chlorophenyl)-3-[4-[2-[4-[[1-[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]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 176577123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).