4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[2-[4-[1-[2-cyclohexyl-2-[[5-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]-2-fluorobenzoyl]amino]acetyl]piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide

C66H85ClF3N13O6 — CID 176576593

IUPAC4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[2-[4-[1-[2-cyclohexyl-2-[[5-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]-2-fluorobenzoyl]amino]acetyl]piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
SMILESNC1(C(=O)N[C@@H](CCN2CCN(C(=O)CN3CCC(OC4CCN(C(=O)C(NC(=O)c5cc(C6CCCN(C(=O)CNCc7ccc(F)cc7F)C6)ccc5F)C5CCCCC5)CC4)CC3)CC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C66H85ClF3N13O6/c67-49-12-8-44(9-13-49)57(76-65(88)66(71)22-31-81(32-23-66)62-53-16-24-73-61(53)74-43-75-62)21-28-78-33-35-80(36-34-78)59(85)42-79-26-17-51(18-27-79)89-52-19-29-82(30-20-52)64(87)60(45-5-2-1-3-6-45)77-63(86)54-37-46(11-15-55(54)69)48-7-4-25-83(41-48)58(84)40-72-39-47-10-14-50(68)38-56(47)70/h8-16,24,37-38,43,45,48,51-52,57,60,72H,1-7,17-23,25-36,39-42,71H2,(H,76,88)(H,77,86)(H,73,74,75)/t48?,57-,60?/m0/s1
InChIKeyIHMFKOOKUXYVCS-USQVHCTLSA-N
MW1248.94 g/mol
LogP7.06
Rot. Bonds20

About 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[2-[4-[1-[2-cyclohexyl-2-[[5-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]-2-fluorobenzoyl]amino]acetyl]piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide

4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[2-[4-[1-[2-cyclohexyl-2-[[5-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]-2-fluorobenzoyl]amino]acetyl]piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (PubChem CID 176576593) has the molecular formula C66H85ClF3N13O6 and a molecular weight of 1248.94 g/mol. Its IUPAC name is 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[2-[4-[1-[2-cyclohexyl-2-[[5-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]-2-fluorobenzoyl]amino]acetyl]piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[2-[4-[1-[2-cyclohexyl-2-[[5-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]-2-fluorobenzoyl]amino]acetyl]piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
PubChem CID176576593
Molecular FormulaC66H85ClF3N13O6
Molecular Weight1248.94 g/mol
Exact Mass1247.64
IUPAC Name4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[2-[4-[1-[2-cyclohexyl-2-[[5-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]-2-fluorobenzoyl]amino]acetyl]piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
SMILESNC1(C(=O)N[C@@H](CCN2CCN(C(=O)CN3CCC(OC4CCN(C(=O)C(NC(=O)c5cc(C6CCCN(C(=O)CNCc7ccc(F)cc7F)C6)ccc5F)C5CCCCC5)CC4)CC3)CC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C66H85ClF3N13O6/c67-49-12-8-44(9-13-49)57(76-65(88)66(71)22-31-81(32-23-66)62-53-16-24-73-61(53)74-43-75-62)21-28-78-33-35-80(36-34-78)59(85)42-79-26-17-51(18-27-79)89-52-19-29-82(30-20-52)64(87)60(45-5-2-1-3-6-45)77-63(86)54-37-46(11-15-55(54)69)48-7-4-25-83(41-48)58(84)40-72-39-47-10-14-50(68)38-56(47)70/h8-16,24,37-38,43,45,48,51-52,57,60,72H,1-7,17-23,25-36,39-42,71H2,(H,76,88)(H,77,86)(H,73,74,75)/t48?,57-,60?/m0/s1
InChIKeyIHMFKOOKUXYVCS-USQVHCTLSA-N
XLogP7.06
TPSA217.70 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001248.94
LogP ≤ 57.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[2-[4-[1-[2-cyclohexyl-2-[[5-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]-2-fluorobenzoyl]amino]acetyl]piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide with MolForge

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Related Compounds

4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[2-[4-[1-[(3R)-3-cyclohexyl-3-[[3-[1-(cyclopropanecarbonyl)piperidin-3-yl]benzoyl]amino]-2-oxopropyl]piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 176577795
4-amino-N-[1-(4-chlorophenyl)-3-[4-[1-[[4-[3-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]benzoyl]piperazin-1-yl]methyl]-2-oxabicyclo[2.2.1]heptane-4-carbonyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 176577293
tert-butyl N-[4-[[(1S)-3-[4-[2-[4-[[4-[(2R)-2-amino-2-cyclohexylacetyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]piperazin-1-yl]-1-(4-chlorophenyl)propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate
CID 176761090
benzyl 4-[1-[2-[4-[(3S)-3-(4-chlorophenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]propyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]oxypiperidine-1-carboxylate
CID 176761006
tert-butyl 4-[[1-[2-[4-[(3S)-3-(4-chlorophenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]propyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 176761025
tert-butyl N-[4-[[(1S)-3-[4-[[4-[(2R)-2-amino-2-cyclohexylacetyl]piperazin-1-yl]methyl]piperidin-1-yl]-1-(4-chlorophenyl)propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate
CID 176760858
N-[1-cyclohexyl-2-[4-[[1-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]piperidin-1-yl]-2-oxoethyl]-3-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]-2-fluorobenzamide;ethane;pentane;propane
CID 176579377
tert-butyl N-[4-[[(1S)-3-[4-[3-[2-[[(2R)-2-[[3-(1-acetylpiperidin-3-yl)benzoyl]amino]-2-cyclohexylacetyl]amino]ethoxy]propanoyl]piperazin-1-yl]-1-(4-chlorophenyl)propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;2-ethoxy-1-methanidyl-4-methoxybenzene;niobium(2+)
CID 176577625
(2S,3S,4S,5R,6R)-6-[(3S)-3-[[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]-3-(4-chlorophenyl)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 172866506
4-amino-N-[3-[4-[[1-[3-amino-5-(3-ethylphenyl)pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-(4-chlorophenyl)propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 176578124
4-amino-N-[3-(4-chlorophenyl)-3-hydroxypropyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 68731425
N-[2-[4-[[1-[3-(4-chlorophenyl)-4-[4-[(5R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-oxobutyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-cyclohexyl-2-oxoethyl]-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzamide
CID 176578203

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[2-[4-[1-[2-cyclohexyl-2-[[5-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]-2-fluorobenzoyl]amino]acetyl]piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The IUPAC name of 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[2-[4-[1-[2-cyclohexyl-2-[[5-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]-2-fluorobenzoyl]amino]acetyl]piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (CID 176576593) is 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[2-[4-[1-[2-cyclohexyl-2-[[5-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]-2-fluorobenzoyl]amino]acetyl]piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide.
What is the SMILES notation for 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[2-[4-[1-[2-cyclohexyl-2-[[5-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]-2-fluorobenzoyl]amino]acetyl]piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The canonical SMILES for 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[2-[4-[1-[2-cyclohexyl-2-[[5-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]-2-fluorobenzoyl]amino]acetyl]piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide is NC1(C(=O)N[C@@H](CCN2CCN(C(=O)CN3CCC(OC4CCN(C(=O)C(NC(=O)c5cc(C6CCCN(C(=O)CNCc7ccc(F)cc7F)C6)ccc5F)C5CCCCC5)CC4)CC3)CC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1.
What is the InChIKey of 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[2-[4-[1-[2-cyclohexyl-2-[[5-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]-2-fluorobenzoyl]amino]acetyl]piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
The InChIKey is IHMFKOOKUXYVCS-USQVHCTLSA-N. The full InChI is InChI=1S/C66H85ClF3N13O6/c67-49-12-8-44(9-13-49)57(76-65(88)66(71)22-31-81(32-23-66)62-53-16-24-73-61(53)74-43-75-62)21-28-78-33-35-80(36-34-78)59(85)42-79-26-17-51(18-27-79)89-52-19-29-82(30-20-52)64(87)60(45-5-2-1-3-6-45)77-63(86)54-37-46(11-15-55(54)69)48-7-4-25-83(41-48)58(84)40-72-39-47-10-14-50(68)38-56(47)70/h8-16,24,37-38,43,45,48,51-52,57,60,72H,1-7,17-23,25-36,39-42,71H2,(H,76,88)(H,77,86)(H,73,74,75)/t48?,57-,60?/m0/s1.
What are the key properties of 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[2-[4-[1-[2-cyclohexyl-2-[[5-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]-2-fluorobenzoyl]amino]acetyl]piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?
4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[2-[4-[1-[2-cyclohexyl-2-[[5-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]-2-fluorobenzoyl]amino]acetyl]piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide has a molecular weight of 1248.94 g/mol, XLogP of 7.06, 20 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[2-[4-[1-[2-cyclohexyl-2-[[5-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]-2-fluorobenzoyl]amino]acetyl]piperidin-4-yl]oxypiperidin-1-yl]acetyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 176576593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).