tert-butyl (3S)-4-(5-chloro-2-pyridinyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;5-chloro-2-fluoropyridine;5-chloro-2-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-4-amine;5-chloro-2-[(2S)-2-methylpiperidin-1-yl]pyridine;(2S)-1-(5-chloro-4-methyl-2-pyridinyl)-2-methyl-4-(oxetan-3-yl)piperazine;(2S)-1-(5-chloro-2-pyridinyl)-2-methyl-4-(oxetan-3-yl)piperazine;(2S)-1-(4-iodo-2-pyridinyl)-2-methyl-4-(oxetan-3-yl)piperazine;(2S)-2-methylpiperazine;bis(2,2,2-trifluoroacetaldehyde)

C103H149Cl6F7IN23O10 — CID 162170367

IUPACtert-butyl (3S)-4-(5-chloro-2-pyridinyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;5-chloro-2-fluoropyridine;5-chloro-2-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-4-amine;5-chloro-2-[(2S)-2-methylpiperidin-1-yl]pyridine;(2S)-1-(5-chloro-4-methyl-2-pyridinyl)-2-methyl-4-(oxetan-3-yl)piperazine;(2S)-1-(5-chloro-2-pyridinyl)-2-methyl-4-(oxetan-3-yl)piperazine;(2S)-1-(4-iodo-2-pyridinyl)-2-methyl-4-(oxetan-3-yl)piperazine;(2S)-2-methylpiperazine;bis(2,2,2-trifluoroacetaldehyde)
SMILESC[C@H]1CCCCN1c1ccc(Cl)cn1.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1ccc(Cl)cn1.C[C@H]1CN(C2COC2)CCN1c1cc(I)ccn1.C[C@H]1CN(C2COC2)CCN1c1cc(N)c(Cl)cn1.C[C@H]1CN(C2COC2)CCN1c1ccc(Cl)cn1.C[C@H]1CNCCN1.Cc1cc(N2CCN(C3COC3)C[C@@H]2C)ncc1Cl.Fc1ccc(Cl)cn1.O=CC(F)(F)F.O=CC(F)(F)F
InChIInChI=1S/C15H22ClN3O2.C14H20ClN3O.C13H19ClN4O.C13H18ClN3O.C13H18IN3O.C11H15ClN2.C10H20N2O2.C5H3ClFN.C5H12N2.2C2HF3O/c1-11-10-18(14(20)21-15(2,3)4)7-8-19(11)13-6-5-12(16)9-17-13;1-10-5-14(16-6-13(10)15)18-4-3-17(7-11(18)2)12-8-19-9-12;1-9-6-17(10-7-19-8-10)2-3-18(9)13-4-12(15)11(14)5-16-13;1-10-7-16(12-8-18-9-12)4-5-17(10)13-3-2-11(14)6-15-13;1-10-7-16(12-8-18-9-12)4-5-17(10)13-6-11(14)2-3-15-13;1-9-4-2-3-7-14(9)11-6-5-10(12)8-13-11;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;6-4-1-2-5(7)8-3-4;1-5-4-6-2-3-7-5;2*3-2(4,5)1-6/h5-6,9,11H,7-8,10H2,1-4H3;5-6,11-12H,3-4,7-9H2,1-2H3;4-5,9-10H,2-3,6-8H2,1H3,(H2,15,16);2*2-3,6,10,12H,4-5,7-9H2,1H3;5-6,8-9H,2-4,7H2,1H3;8,11H,5-7H2,1-4H3;1-3H;5-7H,2-4H2,1H3;2*1H/t2*11-;9-;2*10-;9-;8-;;5-;;/m0000000.0../s1
InChIKeyZNSAETLPFKELRF-ZDFKNTAHSA-N
MW2342.08 g/mol
LogP16.87
Rot. Bonds10

About tert-butyl (3S)-4-(5-chloro-2-pyridinyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;5-chloro-2-fluoropyridine;5-chloro-2-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-4-amine;5-chloro-2-[(2S)-2-methylpiperidin-1-yl]pyridine;(2S)-1-(5-chloro-4-methyl-2-pyridinyl)-2-methyl-4-(oxetan-3-yl)piperazine;(2S)-1-(5-chloro-2-pyridinyl)-2-methyl-4-(oxetan-3-yl)piperazine;(2S)-1-(4-iodo-2-pyridinyl)-2-methyl-4-(oxetan-3-yl)piperazine;(2S)-2-methylpiperazine;bis(2,2,2-trifluoroacetaldehyde)

tert-butyl (3S)-4-(5-chloro-2-pyridinyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;5-chloro-2-fluoropyridine;5-chloro-2-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-4-amine;5-chloro-2-[(2S)-2-methylpiperidin-1-yl]pyridine;(2S)-1-(5-chloro-4-methyl-2-pyridinyl)-2-methyl-4-(oxetan-3-yl)piperazine;(2S)-1-(5-chloro-2-pyridinyl)-2-methyl-4-(oxetan-3-yl)piperazine;(2S)-1-(4-iodo-2-pyridinyl)-2-methyl-4-(oxetan-3-yl)piperazine;(2S)-2-methylpiperazine;bis(2,2,2-trifluoroacetaldehyde) (PubChem CID 162170367) has the molecular formula C103H149Cl6F7IN23O10 and a molecular weight of 2342.08 g/mol. Its IUPAC name is tert-butyl (3S)-4-(5-chloro-2-pyridinyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;5-chloro-2-fluoropyridine;5-chloro-2-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-4-amine;5-chloro-2-[(2S)-2-methylpiperidin-1-yl]pyridine;(2S)-1-(5-chloro-4-methyl-2-pyridinyl)-2-methyl-4-(oxetan-3-yl)piperazine;(2S)-1-(5-chloro-2-pyridinyl)-2-methyl-4-(oxetan-3-yl)piperazine;(2S)-1-(4-iodo-2-pyridinyl)-2-methyl-4-(oxetan-3-yl)piperazine;(2S)-2-methylpiperazine;bis(2,2,2-trifluoroacetaldehyde).

Molecular Properties

Compound Nametert-butyl (3S)-4-(5-chloro-2-pyridinyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;5-chloro-2-fluoropyridine;5-chloro-2-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-4-amine;5-chloro-2-[(2S)-2-methylpiperidin-1-yl]pyridine;(2S)-1-(5-chloro-4-methyl-2-pyridinyl)-2-methyl-4-(oxetan-3-yl)piperazine;(2S)-1-(5-chloro-2-pyridinyl)-2-methyl-4-(oxetan-3-yl)piperazine;(2S)-1-(4-iodo-2-pyridinyl)-2-methyl-4-(oxetan-3-yl)piperazine;(2S)-2-methylpiperazine;bis(2,2,2-trifluoroacetaldehyde)
PubChem CID162170367
Molecular FormulaC103H149Cl6F7IN23O10
Molecular Weight2342.08 g/mol
Exact Mass2337.89
IUPAC Nametert-butyl (3S)-4-(5-chloro-2-pyridinyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;5-chloro-2-fluoropyridine;5-chloro-2-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-4-amine;5-chloro-2-[(2S)-2-methylpiperidin-1-yl]pyridine;(2S)-1-(5-chloro-4-methyl-2-pyridinyl)-2-methyl-4-(oxetan-3-yl)piperazine;(2S)-1-(5-chloro-2-pyridinyl)-2-methyl-4-(oxetan-3-yl)piperazine;(2S)-1-(4-iodo-2-pyridinyl)-2-methyl-4-(oxetan-3-yl)piperazine;(2S)-2-methylpiperazine;bis(2,2,2-trifluoroacetaldehyde)
SMILESC[C@H]1CCCCN1c1ccc(Cl)cn1.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1ccc(Cl)cn1.C[C@H]1CN(C2COC2)CCN1c1cc(I)ccn1.C[C@H]1CN(C2COC2)CCN1c1cc(N)c(Cl)cn1.C[C@H]1CN(C2COC2)CCN1c1ccc(Cl)cn1.C[C@H]1CNCCN1.Cc1cc(N2CCN(C3COC3)C[C@@H]2C)ncc1Cl.Fc1ccc(Cl)cn1.O=CC(F)(F)F.O=CC(F)(F)F
InChIInChI=1S/C15H22ClN3O2.C14H20ClN3O.C13H19ClN4O.C13H18ClN3O.C13H18IN3O.C11H15ClN2.C10H20N2O2.C5H3ClFN.C5H12N2.2C2HF3O/c1-11-10-18(14(20)21-15(2,3)4)7-8-19(11)13-6-5-12(16)9-17-13;1-10-5-14(16-6-13(10)15)18-4-3-17(7-11(18)2)12-8-19-9-12;1-9-6-17(10-7-19-8-10)2-3-18(9)13-4-12(15)11(14)5-16-13;1-10-7-16(12-8-18-9-12)4-5-17(10)13-3-2-11(14)6-15-13;1-10-7-16(12-8-18-9-12)4-5-17(10)13-6-11(14)2-3-15-13;1-9-4-2-3-7-14(9)11-6-5-10(12)8-13-11;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;6-4-1-2-5(7)8-3-4;1-5-4-6-2-3-7-5;2*3-2(4,5)1-6/h5-6,9,11H,7-8,10H2,1-4H3;5-6,11-12H,3-4,7-9H2,1-2H3;4-5,9-10H,2-3,6-8H2,1H3,(H2,15,16);2*2-3,6,10,12H,4-5,7-9H2,1H3;5-6,8-9H,2-4,7H2,1H3;8,11H,5-7H2,1-4H3;1-3H;5-7H,2-4H2,1H3;2*1H/t2*11-;9-;2*10-;9-;8-;;5-;;/m0000000.0../s1
InChIKeyZNSAETLPFKELRF-ZDFKNTAHSA-N
XLogP16.87
TPSA314.88 Ų
H-Bond Donors4
H-Bond Acceptors31
Rotatable Bonds10
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002342.08
LogP ≤ 516.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze tert-butyl (3S)-4-(5-chloro-2-pyridinyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;5-chloro-2-fluoropyridine;5-chloro-2-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-4-amine;5-chloro-2-[(2S)-2-methylpiperidin-1-yl]pyridine;(2S)-1-(5-chloro-4-methyl-2-pyridinyl)-2-methyl-4-(oxetan-3-yl)piperazine;(2S)-1-(5-chloro-2-pyridinyl)-2-methyl-4-(oxetan-3-yl)piperazine;(2S)-1-(4-iodo-2-pyridinyl)-2-methyl-4-(oxetan-3-yl)piperazine;(2S)-2-methylpiperazine;bis(2,2,2-trifluoroacetaldehyde) with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-(5-chloro-2-pyridinyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;5-chloro-2-fluoropyridine;5-chloro-2-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-4-amine;5-chloro-2-[(2S)-2-methylpiperidin-1-yl]pyridine;(2S)-1-(5-chloro-4-methyl-2-pyridinyl)-2-methyl-4-(oxetan-3-yl)piperazine;(2S)-1-(5-chloro-2-pyridinyl)-2-methyl-4-(oxetan-3-yl)piperazine;(2S)-1-(4-iodo-2-pyridinyl)-2-methyl-4-(oxetan-3-yl)piperazine;(2S)-2-methylpiperazine;bis(2,2,2-trifluoroacetaldehyde)?
The IUPAC name of tert-butyl (3S)-4-(5-chloro-2-pyridinyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;5-chloro-2-fluoropyridine;5-chloro-2-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-4-amine;5-chloro-2-[(2S)-2-methylpiperidin-1-yl]pyridine;(2S)-1-(5-chloro-4-methyl-2-pyridinyl)-2-methyl-4-(oxetan-3-yl)piperazine;(2S)-1-(5-chloro-2-pyridinyl)-2-methyl-4-(oxetan-3-yl)piperazine;(2S)-1-(4-iodo-2-pyridinyl)-2-methyl-4-(oxetan-3-yl)piperazine;(2S)-2-methylpiperazine;bis(2,2,2-trifluoroacetaldehyde) (CID 162170367) is tert-butyl (3S)-4-(5-chloro-2-pyridinyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;5-chloro-2-fluoropyridine;5-chloro-2-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-4-amine;5-chloro-2-[(2S)-2-methylpiperidin-1-yl]pyridine;(2S)-1-(5-chloro-4-methyl-2-pyridinyl)-2-methyl-4-(oxetan-3-yl)piperazine;(2S)-1-(5-chloro-2-pyridinyl)-2-methyl-4-(oxetan-3-yl)piperazine;(2S)-1-(4-iodo-2-pyridinyl)-2-methyl-4-(oxetan-3-yl)piperazine;(2S)-2-methylpiperazine;bis(2,2,2-trifluoroacetaldehyde).
What is the SMILES notation for tert-butyl (3S)-4-(5-chloro-2-pyridinyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;5-chloro-2-fluoropyridine;5-chloro-2-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-4-amine;5-chloro-2-[(2S)-2-methylpiperidin-1-yl]pyridine;(2S)-1-(5-chloro-4-methyl-2-pyridinyl)-2-methyl-4-(oxetan-3-yl)piperazine;(2S)-1-(5-chloro-2-pyridinyl)-2-methyl-4-(oxetan-3-yl)piperazine;(2S)-1-(4-iodo-2-pyridinyl)-2-methyl-4-(oxetan-3-yl)piperazine;(2S)-2-methylpiperazine;bis(2,2,2-trifluoroacetaldehyde)?
The canonical SMILES for tert-butyl (3S)-4-(5-chloro-2-pyridinyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;5-chloro-2-fluoropyridine;5-chloro-2-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-4-amine;5-chloro-2-[(2S)-2-methylpiperidin-1-yl]pyridine;(2S)-1-(5-chloro-4-methyl-2-pyridinyl)-2-methyl-4-(oxetan-3-yl)piperazine;(2S)-1-(5-chloro-2-pyridinyl)-2-methyl-4-(oxetan-3-yl)piperazine;(2S)-1-(4-iodo-2-pyridinyl)-2-methyl-4-(oxetan-3-yl)piperazine;(2S)-2-methylpiperazine;bis(2,2,2-trifluoroacetaldehyde) is C[C@H]1CCCCN1c1ccc(Cl)cn1.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1ccc(Cl)cn1.C[C@H]1CN(C2COC2)CCN1c1cc(I)ccn1.C[C@H]1CN(C2COC2)CCN1c1cc(N)c(Cl)cn1.C[C@H]1CN(C2COC2)CCN1c1ccc(Cl)cn1.C[C@H]1CNCCN1.Cc1cc(N2CCN(C3COC3)C[C@@H]2C)ncc1Cl.Fc1ccc(Cl)cn1.O=CC(F)(F)F.O=CC(F)(F)F.
What is the InChIKey of tert-butyl (3S)-4-(5-chloro-2-pyridinyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;5-chloro-2-fluoropyridine;5-chloro-2-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-4-amine;5-chloro-2-[(2S)-2-methylpiperidin-1-yl]pyridine;(2S)-1-(5-chloro-4-methyl-2-pyridinyl)-2-methyl-4-(oxetan-3-yl)piperazine;(2S)-1-(5-chloro-2-pyridinyl)-2-methyl-4-(oxetan-3-yl)piperazine;(2S)-1-(4-iodo-2-pyridinyl)-2-methyl-4-(oxetan-3-yl)piperazine;(2S)-2-methylpiperazine;bis(2,2,2-trifluoroacetaldehyde)?
The InChIKey is ZNSAETLPFKELRF-ZDFKNTAHSA-N. The full InChI is InChI=1S/C15H22ClN3O2.C14H20ClN3O.C13H19ClN4O.C13H18ClN3O.C13H18IN3O.C11H15ClN2.C10H20N2O2.C5H3ClFN.C5H12N2.2C2HF3O/c1-11-10-18(14(20)21-15(2,3)4)7-8-19(11)13-6-5-12(16)9-17-13;1-10-5-14(16-6-13(10)15)18-4-3-17(7-11(18)2)12-8-19-9-12;1-9-6-17(10-7-19-8-10)2-3-18(9)13-4-12(15)11(14)5-16-13;1-10-7-16(12-8-18-9-12)4-5-17(10)13-3-2-11(14)6-15-13;1-10-7-16(12-8-18-9-12)4-5-17(10)13-6-11(14)2-3-15-13;1-9-4-2-3-7-14(9)11-6-5-10(12)8-13-11;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;6-4-1-2-5(7)8-3-4;1-5-4-6-2-3-7-5;2*3-2(4,5)1-6/h5-6,9,11H,7-8,10H2,1-4H3;5-6,11-12H,3-4,7-9H2,1-2H3;4-5,9-10H,2-3,6-8H2,1H3,(H2,15,16);2*2-3,6,10,12H,4-5,7-9H2,1H3;5-6,8-9H,2-4,7H2,1H3;8,11H,5-7H2,1-4H3;1-3H;5-7H,2-4H2,1H3;2*1H/t2*11-;9-;2*10-;9-;8-;;5-;;/m0000000.0../s1.
What are the key properties of tert-butyl (3S)-4-(5-chloro-2-pyridinyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;5-chloro-2-fluoropyridine;5-chloro-2-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-4-amine;5-chloro-2-[(2S)-2-methylpiperidin-1-yl]pyridine;(2S)-1-(5-chloro-4-methyl-2-pyridinyl)-2-methyl-4-(oxetan-3-yl)piperazine;(2S)-1-(5-chloro-2-pyridinyl)-2-methyl-4-(oxetan-3-yl)piperazine;(2S)-1-(4-iodo-2-pyridinyl)-2-methyl-4-(oxetan-3-yl)piperazine;(2S)-2-methylpiperazine;bis(2,2,2-trifluoroacetaldehyde)?
tert-butyl (3S)-4-(5-chloro-2-pyridinyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;5-chloro-2-fluoropyridine;5-chloro-2-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-4-amine;5-chloro-2-[(2S)-2-methylpiperidin-1-yl]pyridine;(2S)-1-(5-chloro-4-methyl-2-pyridinyl)-2-methyl-4-(oxetan-3-yl)piperazine;(2S)-1-(5-chloro-2-pyridinyl)-2-methyl-4-(oxetan-3-yl)piperazine;(2S)-1-(4-iodo-2-pyridinyl)-2-methyl-4-(oxetan-3-yl)piperazine;(2S)-2-methylpiperazine;bis(2,2,2-trifluoroacetaldehyde) has a molecular weight of 2342.08 g/mol, XLogP of 16.87, 10 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-(5-chloro-2-pyridinyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;5-chloro-2-fluoropyridine;5-chloro-2-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-4-amine;5-chloro-2-[(2S)-2-methylpiperidin-1-yl]pyridine;(2S)-1-(5-chloro-4-methyl-2-pyridinyl)-2-methyl-4-(oxetan-3-yl)piperazine;(2S)-1-(5-chloro-2-pyridinyl)-2-methyl-4-(oxetan-3-yl)piperazine;(2S)-1-(4-iodo-2-pyridinyl)-2-methyl-4-(oxetan-3-yl)piperazine;(2S)-2-methylpiperazine;bis(2,2,2-trifluoroacetaldehyde) is sourced from PubChem (CID 162170367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).