tert-butyl (2S)-4-[[4-[[6-(2-fluorophenyl)pyridine-3-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate

C30H35FN4O3 — CID 59262145

IUPACtert-butyl (2S)-4-[[4-[[6-(2-fluorophenyl)pyridine-3-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(Cc2ccc(N(C)C(=O)c3ccc(-c4ccccc4F)nc3)cc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C30H35FN4O3/c1-21-19-34(16-17-35(21)29(37)38-30(2,3)4)20-22-10-13-24(14-11-22)33(5)28(36)23-12-15-27(32-18-23)25-8-6-7-9-26(25)31/h6-15,18,21H,16-17,19-20H2,1-5H3/t21-/m0/s1
InChIKeyIINHNODDMPTQEO-NRFANRHFSA-N
MW518.63 g/mol
LogP5.61
Rot. Bonds5

About tert-butyl (2S)-4-[[4-[[6-(2-fluorophenyl)pyridine-3-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate

tert-butyl (2S)-4-[[4-[[6-(2-fluorophenyl)pyridine-3-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate (PubChem CID 59262145) has the molecular formula C30H35FN4O3 and a molecular weight of 518.63 g/mol. Its IUPAC name is tert-butyl (2S)-4-[[4-[[6-(2-fluorophenyl)pyridine-3-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-[[4-[[6-(2-fluorophenyl)pyridine-3-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate
PubChem CID59262145
Molecular FormulaC30H35FN4O3
Molecular Weight518.63 g/mol
Exact Mass518.27
IUPAC Nametert-butyl (2S)-4-[[4-[[6-(2-fluorophenyl)pyridine-3-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(Cc2ccc(N(C)C(=O)c3ccc(-c4ccccc4F)nc3)cc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C30H35FN4O3/c1-21-19-34(16-17-35(21)29(37)38-30(2,3)4)20-22-10-13-24(14-11-22)33(5)28(36)23-12-15-27(32-18-23)25-8-6-7-9-26(25)31/h6-15,18,21H,16-17,19-20H2,1-5H3/t21-/m0/s1
InChIKeyIINHNODDMPTQEO-NRFANRHFSA-N
XLogP5.61
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.63
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2S)-4-[[4-[[6-(2-fluorophenyl)pyridine-3-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S)-4-[[4-[[5-(4-fluorophenoxy)pyridine-2-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 59262228
tert-butyl (2S)-4-[[4-[[1-[(3-fluorophenyl)methyl]piperidine-4-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 59262232
(1-iodo-2-methylpropan-2-yl) (2S)-4-[[6-[[6-(3-fluorophenyl)pyridine-3-carbonyl]-methylamino]-3-pyridinyl]methyl]-2-methylpiperazine-1-carboxylate
CID 143600552
tert-butyl (2S)-4-[[4-[[5-(3-cyanophenoxy)pyridine-2-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 59262195
tert-butyl 4-[(4-methoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 174989851
6-(2-cyanophenyl)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide
CID 23728660
(2S)-2-methyl-4-[[4-[methyl-(4-pyrimidin-2-ylbenzoyl)amino]phenyl]methyl]piperazine-1-carboxylic acid
CID 67526097
3-[[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45073033
2-methyl-2-[4-[[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]propanedioic acid
CID 68947115
tert-butyl 4-[(3-bromo-5-fluorophenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 139292203
tert-butyl (2S)-4-[[4-[[6-[(4-fluorophenyl)methyl]-3-pyridinyl]sulfonylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 67242332
tert-butyl 4-[(5-bromonaphthalen-2-yl)methyl]-2-methylpiperazine-1-carboxylate
CID 171396794

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[[4-[[6-(2-fluorophenyl)pyridine-3-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-[[4-[[6-(2-fluorophenyl)pyridine-3-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate (CID 59262145) is tert-butyl (2S)-4-[[4-[[6-(2-fluorophenyl)pyridine-3-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-[[4-[[6-(2-fluorophenyl)pyridine-3-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-[[4-[[6-(2-fluorophenyl)pyridine-3-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate is C[C@H]1CN(Cc2ccc(N(C)C(=O)c3ccc(-c4ccccc4F)nc3)cc2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-4-[[4-[[6-(2-fluorophenyl)pyridine-3-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is IINHNODDMPTQEO-NRFANRHFSA-N. The full InChI is InChI=1S/C30H35FN4O3/c1-21-19-34(16-17-35(21)29(37)38-30(2,3)4)20-22-10-13-24(14-11-22)33(5)28(36)23-12-15-27(32-18-23)25-8-6-7-9-26(25)31/h6-15,18,21H,16-17,19-20H2,1-5H3/t21-/m0/s1.
What are the key properties of tert-butyl (2S)-4-[[4-[[6-(2-fluorophenyl)pyridine-3-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2S)-4-[[4-[[6-(2-fluorophenyl)pyridine-3-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 518.63 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-[[4-[[6-(2-fluorophenyl)pyridine-3-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 59262145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).