tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[4-[[1-[4-(3-ethylphenyl)-2,6-difluorobenzoyl]piperidin-4-yl]methyl]piperazin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate

C51H62ClF2N9O4 — CID 176576604

IUPACtert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[4-[[1-[4-(3-ethylphenyl)-2,6-difluorobenzoyl]piperidin-4-yl]methyl]piperazin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate
SMILESCCc1cccc(-c2cc(F)c(C(=O)N3CCC(CN4CCN(CC[C@H](NC(=O)C5(NC(=O)OC(C)(C)C)CCN(c6ncnc7[nH]ccc67)CC5)c5ccc(Cl)cc5)CC4)CC3)c(F)c2)c1
InChIInChI=1S/C51H62ClF2N9O4/c1-5-34-7-6-8-37(29-34)38-30-41(53)44(42(54)31-38)47(64)63-21-14-35(15-22-63)32-61-27-25-60(26-28-61)20-16-43(36-9-11-39(52)12-10-36)58-48(65)51(59-49(66)67-50(2,3)4)17-23-62(24-18-51)46-40-13-19-55-45(40)56-33-57-46/h6-13,19,29-31,33,35,43H,5,14-18,20-28,32H2,1-4H3,(H,58,65)(H,59,66)(H,55,56,57)/t43-/m0/s1
InChIKeyVQYLILMEWVFRPS-QLKFWGTOSA-N
MW938.57 g/mol
LogP8.40
Rot. Bonds13

About tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[4-[[1-[4-(3-ethylphenyl)-2,6-difluorobenzoyl]piperidin-4-yl]methyl]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-[[1-[4-(3-ethylphenyl)-2,6-difluorobenzoyl]piperidin-4-yl]methyl]piperazin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate (PubChem CID 176576604) has the molecular formula C51H62ClF2N9O4 and a molecular weight of 938.57 g/mol. Its IUPAC name is tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[4-[[1-[4-(3-ethylphenyl)-2,6-difluorobenzoyl]piperidin-4-yl]methyl]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-[[1-[4-(3-ethylphenyl)-2,6-difluorobenzoyl]piperidin-4-yl]methyl]piperazin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate
PubChem CID176576604
Molecular FormulaC51H62ClF2N9O4
Molecular Weight938.57 g/mol
Exact Mass937.46
IUPAC Nametert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[4-[[1-[4-(3-ethylphenyl)-2,6-difluorobenzoyl]piperidin-4-yl]methyl]piperazin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate
SMILESCCc1cccc(-c2cc(F)c(C(=O)N3CCC(CN4CCN(CC[C@H](NC(=O)C5(NC(=O)OC(C)(C)C)CCN(c6ncnc7[nH]ccc67)CC5)c5ccc(Cl)cc5)CC4)CC3)c(F)c2)c1
InChIInChI=1S/C51H62ClF2N9O4/c1-5-34-7-6-8-37(29-34)38-30-41(53)44(42(54)31-38)47(64)63-21-14-35(15-22-63)32-61-27-25-60(26-28-61)20-16-43(36-9-11-39(52)12-10-36)58-48(65)51(59-49(66)67-50(2,3)4)17-23-62(24-18-51)46-40-13-19-55-45(40)56-33-57-46/h6-13,19,29-31,33,35,43H,5,14-18,20-28,32H2,1-4H3,(H,58,65)(H,59,66)(H,55,56,57)/t43-/m0/s1
InChIKeyVQYLILMEWVFRPS-QLKFWGTOSA-N
XLogP8.40
TPSA139.03 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500938.57
LogP ≤ 58.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[4-[[1-[4-(3-ethylphenyl)-2,6-difluorobenzoyl]piperidin-4-yl]methyl]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
(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-[3-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propan-1-one
CID 44197442
(2S)-2-(4-chlorophenyl)-1-[4-[5-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 44197575
(S)-2-(4-chlorophenyl)-1-(4-(5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl)-3-(isopropylamino)propan-1-one
CID 44197713
(2S)-2-(4-chlorophenyl)-1-[4-[5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 44197851
(S)-2-(4-chlorophenyl)-1-(4-(5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyri din-4-yl)piperazin-1-yl)-3-(isopropylamino)propan-1-one
CID 44198754
(R)-4-amino-2-(4-chlorophenyl)-1-(4-(5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl)-4-methylpentan-1-one
CID 44198879
4-amino-2-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-4-methylpentan-1-one
CID 68759381
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
[3-(4-chlorophenyl)-1-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid
CID 68761220
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[4-[[1-[4-(3-ethylphenyl)-2,6-difluorobenzoyl]piperidin-4-yl]methyl]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-[[1-[4-(3-ethylphenyl)-2,6-difluorobenzoyl]piperidin-4-yl]methyl]piperazin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate (CID 176576604) is tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[4-[[1-[4-(3-ethylphenyl)-2,6-difluorobenzoyl]piperidin-4-yl]methyl]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-[[1-[4-(3-ethylphenyl)-2,6-difluorobenzoyl]piperidin-4-yl]methyl]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-[[1-[4-(3-ethylphenyl)-2,6-difluorobenzoyl]piperidin-4-yl]methyl]piperazin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate is CCc1cccc(-c2cc(F)c(C(=O)N3CCC(CN4CCN(CC[C@H](NC(=O)C5(NC(=O)OC(C)(C)C)CCN(c6ncnc7[nH]ccc67)CC5)c5ccc(Cl)cc5)CC4)CC3)c(F)c2)c1.
What is the InChIKey of tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[4-[[1-[4-(3-ethylphenyl)-2,6-difluorobenzoyl]piperidin-4-yl]methyl]piperazin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate?
The InChIKey is VQYLILMEWVFRPS-QLKFWGTOSA-N. The full InChI is InChI=1S/C51H62ClF2N9O4/c1-5-34-7-6-8-37(29-34)38-30-41(53)44(42(54)31-38)47(64)63-21-14-35(15-22-63)32-61-27-25-60(26-28-61)20-16-43(36-9-11-39(52)12-10-36)58-48(65)51(59-49(66)67-50(2,3)4)17-23-62(24-18-51)46-40-13-19-55-45(40)56-33-57-46/h6-13,19,29-31,33,35,43H,5,14-18,20-28,32H2,1-4H3,(H,58,65)(H,59,66)(H,55,56,57)/t43-/m0/s1.
What are the key properties of tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[4-[[1-[4-(3-ethylphenyl)-2,6-difluorobenzoyl]piperidin-4-yl]methyl]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-[[1-[4-(3-ethylphenyl)-2,6-difluorobenzoyl]piperidin-4-yl]methyl]piperazin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate has a molecular weight of 938.57 g/mol, XLogP of 8.40, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[4-[[1-[4-(3-ethylphenyl)-2,6-difluorobenzoyl]piperidin-4-yl]methyl]piperazin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate is sourced from PubChem (CID 176576604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).