tert-butyl (2R,5S)-4-[C-[5-chloro-2-(2,2-dimethylpropylamino)-6-(2-fluorophenyl)-3-pyridinyl]-N-cyanocarbonimidoyl]-2,5-dimethylpiperazine-1-carboxylate

C29H38ClFN6O2 — CID 153292490

IUPACtert-butyl (2R,5S)-4-[C-[5-chloro-2-(2,2-dimethylpropylamino)-6-(2-fluorophenyl)-3-pyridinyl]-N-cyanocarbonimidoyl]-2,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(/C(=N\C#N)c2cc(Cl)c(-c3ccccc3F)nc2NCC(C)(C)C)[C@@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C29H38ClFN6O2/c1-18-15-37(27(38)39-29(6,7)8)19(2)14-36(18)26(34-17-32)21-13-22(30)24(20-11-9-10-12-23(20)31)35-25(21)33-16-28(3,4)5/h9-13,18-19H,14-16H2,1-8H3,(H,33,35)/b34-26-/t18-,19+/m0/s1
InChIKeyOYJBEAUNGXQBIX-BKFGXWOGSA-N
MW557.11 g/mol
LogP6.56
Rot. Bonds4

About tert-butyl (2R,5S)-4-[C-[5-chloro-2-(2,2-dimethylpropylamino)-6-(2-fluorophenyl)-3-pyridinyl]-N-cyanocarbonimidoyl]-2,5-dimethylpiperazine-1-carboxylate

tert-butyl (2R,5S)-4-[C-[5-chloro-2-(2,2-dimethylpropylamino)-6-(2-fluorophenyl)-3-pyridinyl]-N-cyanocarbonimidoyl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 153292490) has the molecular formula C29H38ClFN6O2 and a molecular weight of 557.11 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-[C-[5-chloro-2-(2,2-dimethylpropylamino)-6-(2-fluorophenyl)-3-pyridinyl]-N-cyanocarbonimidoyl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-4-[C-[5-chloro-2-(2,2-dimethylpropylamino)-6-(2-fluorophenyl)-3-pyridinyl]-N-cyanocarbonimidoyl]-2,5-dimethylpiperazine-1-carboxylate
PubChem CID153292490
Molecular FormulaC29H38ClFN6O2
Molecular Weight557.11 g/mol
Exact Mass556.27
IUPAC Nametert-butyl (2R,5S)-4-[C-[5-chloro-2-(2,2-dimethylpropylamino)-6-(2-fluorophenyl)-3-pyridinyl]-N-cyanocarbonimidoyl]-2,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(/C(=N\C#N)c2cc(Cl)c(-c3ccccc3F)nc2NCC(C)(C)C)[C@@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C29H38ClFN6O2/c1-18-15-37(27(38)39-29(6,7)8)19(2)14-36(18)26(34-17-32)21-13-22(30)24(20-11-9-10-12-23(20)31)35-25(21)33-16-28(3,4)5/h9-13,18-19H,14-16H2,1-8H3,(H,33,35)/b34-26-/t18-,19+/m0/s1
InChIKeyOYJBEAUNGXQBIX-BKFGXWOGSA-N
XLogP6.56
TPSA93.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.11
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-4-[C-[5-chloro-2-(2,2-dimethylpropylamino)-6-(2-fluorophenyl)-3-pyridinyl]-N-cyanocarbonimidoyl]-2,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-4-[C-[5-chloro-2-(2,2-dimethylpropylamino)-6-(2-fluorophenyl)-3-pyridinyl]-N-cyanocarbonimidoyl]-2,5-dimethylpiperazine-1-carboxylate (CID 153292490) is tert-butyl (2R,5S)-4-[C-[5-chloro-2-(2,2-dimethylpropylamino)-6-(2-fluorophenyl)-3-pyridinyl]-N-cyanocarbonimidoyl]-2,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-4-[C-[5-chloro-2-(2,2-dimethylpropylamino)-6-(2-fluorophenyl)-3-pyridinyl]-N-cyanocarbonimidoyl]-2,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-4-[C-[5-chloro-2-(2,2-dimethylpropylamino)-6-(2-fluorophenyl)-3-pyridinyl]-N-cyanocarbonimidoyl]-2,5-dimethylpiperazine-1-carboxylate is C[C@@H]1CN(/C(=N\C#N)c2cc(Cl)c(-c3ccccc3F)nc2NCC(C)(C)C)[C@@H](C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,5S)-4-[C-[5-chloro-2-(2,2-dimethylpropylamino)-6-(2-fluorophenyl)-3-pyridinyl]-N-cyanocarbonimidoyl]-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is OYJBEAUNGXQBIX-BKFGXWOGSA-N. The full InChI is InChI=1S/C29H38ClFN6O2/c1-18-15-37(27(38)39-29(6,7)8)19(2)14-36(18)26(34-17-32)21-13-22(30)24(20-11-9-10-12-23(20)31)35-25(21)33-16-28(3,4)5/h9-13,18-19H,14-16H2,1-8H3,(H,33,35)/b34-26-/t18-,19+/m0/s1.
What are the key properties of tert-butyl (2R,5S)-4-[C-[5-chloro-2-(2,2-dimethylpropylamino)-6-(2-fluorophenyl)-3-pyridinyl]-N-cyanocarbonimidoyl]-2,5-dimethylpiperazine-1-carboxylate?
tert-butyl (2R,5S)-4-[C-[5-chloro-2-(2,2-dimethylpropylamino)-6-(2-fluorophenyl)-3-pyridinyl]-N-cyanocarbonimidoyl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 557.11 g/mol, XLogP of 6.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-4-[C-[5-chloro-2-(2,2-dimethylpropylamino)-6-(2-fluorophenyl)-3-pyridinyl]-N-cyanocarbonimidoyl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 153292490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).