[(3S)-4-(4-amino-5-chloro-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;5-chloro-4-iodo-2-[(2S)-2-methylpiperidin-1-yl]pyridine;[(3S)-4-(5-chloro-4-iodo-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;5-chloro-2-[(2S)-2-methyl-4-[(1-methylcyclopropyl)methyl]piperazin-1-yl]pyridin-4-amine;5-chloro-2-[(2S)-2-methylpiperidin-1-yl]pyridine;[(3S)-4-(5-chloro-4-methyl-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;methane;1-methylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetaldehyde

C91H127Cl6F3I2N18O6 — CID 162233660

IUPAC[(3S)-4-(4-amino-5-chloro-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;5-chloro-4-iodo-2-[(2S)-2-methylpiperidin-1-yl]pyridine;[(3S)-4-(5-chloro-4-iodo-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;5-chloro-2-[(2S)-2-methyl-4-[(1-methylcyclopropyl)methyl]piperazin-1-yl]pyridin-4-amine;5-chloro-2-[(2S)-2-methylpiperidin-1-yl]pyridine;[(3S)-4-(5-chloro-4-methyl-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;methane;1-methylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetaldehyde
SMILESC.CC1(C(=O)O)CC1.C[C@H]1CCCCN1c1cc(I)c(Cl)cn1.C[C@H]1CCCCN1c1ccc(Cl)cn1.C[C@H]1CN(C(=O)C2(C)CC2)CCN1c1cc(I)c(Cl)cn1.C[C@H]1CN(C(=O)C2(C)CC2)CCN1c1cc(N)c(Cl)cn1.C[C@H]1CN(CC2(C)CC2)CCN1c1cc(N)c(Cl)cn1.Cc1cc(N2CCN(C(=O)C3(C)CC3)C[C@@H]2C)ncc1Cl.O=CC(F)(F)F
InChIInChI=1S/C16H22ClN3O.C15H19ClIN3O.C15H21ClN4O.C15H23ClN4.C11H14ClIN2.C11H15ClN2.C5H8O2.C2HF3O.CH4/c1-11-8-14(18-9-13(11)17)20-7-6-19(10-12(20)2)15(21)16(3)4-5-16;2*1-10-9-19(14(21)15(2)3-4-15)5-6-20(10)13-7-12(17)11(16)8-18-13;1-11-9-19(10-15(2)3-4-15)5-6-20(11)14-7-13(17)12(16)8-18-14;1-8-4-2-3-5-15(8)11-6-10(13)9(12)7-14-11;1-9-4-2-3-7-14(9)11-6-5-10(12)8-13-11;1-5(2-3-5)4(6)7;3-2(4,5)1-6;/h8-9,12H,4-7,10H2,1-3H3;7-8,10H,3-6,9H2,1-2H3;7-8,10H,3-6,9H2,1-2H3,(H2,17,18);7-8,11H,3-6,9-10H2,1-2H3,(H2,17,18);6-8H,2-5H2,1H3;5-6,8-9H,2-4,7H2,1H3;2-3H2,1H3,(H,6,7);1H;1H4/t12-;2*10-;11-;8-;9-;;;/m000000.../s1
InChIKeyZVTVJBNXYHYCAI-APRAGCRWSA-N
MW2092.66 g/mol
LogP19.93
Rot. Bonds12

About [(3S)-4-(4-amino-5-chloro-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;5-chloro-4-iodo-2-[(2S)-2-methylpiperidin-1-yl]pyridine;[(3S)-4-(5-chloro-4-iodo-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;5-chloro-2-[(2S)-2-methyl-4-[(1-methylcyclopropyl)methyl]piperazin-1-yl]pyridin-4-amine;5-chloro-2-[(2S)-2-methylpiperidin-1-yl]pyridine;[(3S)-4-(5-chloro-4-methyl-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;methane;1-methylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetaldehyde

[(3S)-4-(4-amino-5-chloro-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;5-chloro-4-iodo-2-[(2S)-2-methylpiperidin-1-yl]pyridine;[(3S)-4-(5-chloro-4-iodo-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;5-chloro-2-[(2S)-2-methyl-4-[(1-methylcyclopropyl)methyl]piperazin-1-yl]pyridin-4-amine;5-chloro-2-[(2S)-2-methylpiperidin-1-yl]pyridine;[(3S)-4-(5-chloro-4-methyl-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;methane;1-methylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetaldehyde (PubChem CID 162233660) has the molecular formula C91H127Cl6F3I2N18O6 and a molecular weight of 2092.66 g/mol. Its IUPAC name is [(3S)-4-(4-amino-5-chloro-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;5-chloro-4-iodo-2-[(2S)-2-methylpiperidin-1-yl]pyridine;[(3S)-4-(5-chloro-4-iodo-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;5-chloro-2-[(2S)-2-methyl-4-[(1-methylcyclopropyl)methyl]piperazin-1-yl]pyridin-4-amine;5-chloro-2-[(2S)-2-methylpiperidin-1-yl]pyridine;[(3S)-4-(5-chloro-4-methyl-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;methane;1-methylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name[(3S)-4-(4-amino-5-chloro-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;5-chloro-4-iodo-2-[(2S)-2-methylpiperidin-1-yl]pyridine;[(3S)-4-(5-chloro-4-iodo-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;5-chloro-2-[(2S)-2-methyl-4-[(1-methylcyclopropyl)methyl]piperazin-1-yl]pyridin-4-amine;5-chloro-2-[(2S)-2-methylpiperidin-1-yl]pyridine;[(3S)-4-(5-chloro-4-methyl-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;methane;1-methylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetaldehyde
PubChem CID162233660
Molecular FormulaC91H127Cl6F3I2N18O6
Molecular Weight2092.66 g/mol
Exact Mass2088.64
IUPAC Name[(3S)-4-(4-amino-5-chloro-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;5-chloro-4-iodo-2-[(2S)-2-methylpiperidin-1-yl]pyridine;[(3S)-4-(5-chloro-4-iodo-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;5-chloro-2-[(2S)-2-methyl-4-[(1-methylcyclopropyl)methyl]piperazin-1-yl]pyridin-4-amine;5-chloro-2-[(2S)-2-methylpiperidin-1-yl]pyridine;[(3S)-4-(5-chloro-4-methyl-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;methane;1-methylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetaldehyde
SMILESC.CC1(C(=O)O)CC1.C[C@H]1CCCCN1c1cc(I)c(Cl)cn1.C[C@H]1CCCCN1c1ccc(Cl)cn1.C[C@H]1CN(C(=O)C2(C)CC2)CCN1c1cc(I)c(Cl)cn1.C[C@H]1CN(C(=O)C2(C)CC2)CCN1c1cc(N)c(Cl)cn1.C[C@H]1CN(CC2(C)CC2)CCN1c1cc(N)c(Cl)cn1.Cc1cc(N2CCN(C(=O)C3(C)CC3)C[C@@H]2C)ncc1Cl.O=CC(F)(F)F
InChIInChI=1S/C16H22ClN3O.C15H19ClIN3O.C15H21ClN4O.C15H23ClN4.C11H14ClIN2.C11H15ClN2.C5H8O2.C2HF3O.CH4/c1-11-8-14(18-9-13(11)17)20-7-6-19(10-12(20)2)15(21)16(3)4-5-16;2*1-10-9-19(14(21)15(2)3-4-15)5-6-20(10)13-7-12(17)11(16)8-18-13;1-11-9-19(10-15(2)3-4-15)5-6-20(11)14-7-13(17)12(16)8-18-14;1-8-4-2-3-5-15(8)11-6-10(13)9(12)7-14-11;1-9-4-2-3-7-14(9)11-6-5-10(12)8-13-11;1-5(2-3-5)4(6)7;3-2(4,5)1-6;/h8-9,12H,4-7,10H2,1-3H3;7-8,10H,3-6,9H2,1-2H3;7-8,10H,3-6,9H2,1-2H3,(H2,17,18);7-8,11H,3-6,9-10H2,1-2H3,(H2,17,18);6-8H,2-5H2,1H3;5-6,8-9H,2-4,7H2,1H3;2-3H2,1H3,(H,6,7);1H;1H4/t12-;2*10-;11-;8-;9-;;;/m000000.../s1
InChIKeyZVTVJBNXYHYCAI-APRAGCRWSA-N
XLogP19.93
TPSA267.36 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms126
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002092.66
LogP ≤ 519.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze [(3S)-4-(4-amino-5-chloro-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;5-chloro-4-iodo-2-[(2S)-2-methylpiperidin-1-yl]pyridine;[(3S)-4-(5-chloro-4-iodo-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;5-chloro-2-[(2S)-2-methyl-4-[(1-methylcyclopropyl)methyl]piperazin-1-yl]pyridin-4-amine;5-chloro-2-[(2S)-2-methylpiperidin-1-yl]pyridine;[(3S)-4-(5-chloro-4-methyl-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;methane;1-methylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetaldehyde with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(3S)-4-(4-amino-5-chloro-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;5-chloro-4-iodo-2-[(2S)-2-methylpiperidin-1-yl]pyridine;[(3S)-4-(5-chloro-4-iodo-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;5-chloro-2-[(2S)-2-methyl-4-[(1-methylcyclopropyl)methyl]piperazin-1-yl]pyridin-4-amine;5-chloro-2-[(2S)-2-methylpiperidin-1-yl]pyridine;[(3S)-4-(5-chloro-4-methyl-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;methane;1-methylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetaldehyde?
The IUPAC name of [(3S)-4-(4-amino-5-chloro-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;5-chloro-4-iodo-2-[(2S)-2-methylpiperidin-1-yl]pyridine;[(3S)-4-(5-chloro-4-iodo-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;5-chloro-2-[(2S)-2-methyl-4-[(1-methylcyclopropyl)methyl]piperazin-1-yl]pyridin-4-amine;5-chloro-2-[(2S)-2-methylpiperidin-1-yl]pyridine;[(3S)-4-(5-chloro-4-methyl-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;methane;1-methylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetaldehyde (CID 162233660) is [(3S)-4-(4-amino-5-chloro-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;5-chloro-4-iodo-2-[(2S)-2-methylpiperidin-1-yl]pyridine;[(3S)-4-(5-chloro-4-iodo-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;5-chloro-2-[(2S)-2-methyl-4-[(1-methylcyclopropyl)methyl]piperazin-1-yl]pyridin-4-amine;5-chloro-2-[(2S)-2-methylpiperidin-1-yl]pyridine;[(3S)-4-(5-chloro-4-methyl-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;methane;1-methylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for [(3S)-4-(4-amino-5-chloro-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;5-chloro-4-iodo-2-[(2S)-2-methylpiperidin-1-yl]pyridine;[(3S)-4-(5-chloro-4-iodo-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;5-chloro-2-[(2S)-2-methyl-4-[(1-methylcyclopropyl)methyl]piperazin-1-yl]pyridin-4-amine;5-chloro-2-[(2S)-2-methylpiperidin-1-yl]pyridine;[(3S)-4-(5-chloro-4-methyl-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;methane;1-methylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for [(3S)-4-(4-amino-5-chloro-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;5-chloro-4-iodo-2-[(2S)-2-methylpiperidin-1-yl]pyridine;[(3S)-4-(5-chloro-4-iodo-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;5-chloro-2-[(2S)-2-methyl-4-[(1-methylcyclopropyl)methyl]piperazin-1-yl]pyridin-4-amine;5-chloro-2-[(2S)-2-methylpiperidin-1-yl]pyridine;[(3S)-4-(5-chloro-4-methyl-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;methane;1-methylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetaldehyde is C.CC1(C(=O)O)CC1.C[C@H]1CCCCN1c1cc(I)c(Cl)cn1.C[C@H]1CCCCN1c1ccc(Cl)cn1.C[C@H]1CN(C(=O)C2(C)CC2)CCN1c1cc(I)c(Cl)cn1.C[C@H]1CN(C(=O)C2(C)CC2)CCN1c1cc(N)c(Cl)cn1.C[C@H]1CN(CC2(C)CC2)CCN1c1cc(N)c(Cl)cn1.Cc1cc(N2CCN(C(=O)C3(C)CC3)C[C@@H]2C)ncc1Cl.O=CC(F)(F)F.
What is the InChIKey of [(3S)-4-(4-amino-5-chloro-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;5-chloro-4-iodo-2-[(2S)-2-methylpiperidin-1-yl]pyridine;[(3S)-4-(5-chloro-4-iodo-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;5-chloro-2-[(2S)-2-methyl-4-[(1-methylcyclopropyl)methyl]piperazin-1-yl]pyridin-4-amine;5-chloro-2-[(2S)-2-methylpiperidin-1-yl]pyridine;[(3S)-4-(5-chloro-4-methyl-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;methane;1-methylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetaldehyde?
The InChIKey is ZVTVJBNXYHYCAI-APRAGCRWSA-N. The full InChI is InChI=1S/C16H22ClN3O.C15H19ClIN3O.C15H21ClN4O.C15H23ClN4.C11H14ClIN2.C11H15ClN2.C5H8O2.C2HF3O.CH4/c1-11-8-14(18-9-13(11)17)20-7-6-19(10-12(20)2)15(21)16(3)4-5-16;2*1-10-9-19(14(21)15(2)3-4-15)5-6-20(10)13-7-12(17)11(16)8-18-13;1-11-9-19(10-15(2)3-4-15)5-6-20(11)14-7-13(17)12(16)8-18-14;1-8-4-2-3-5-15(8)11-6-10(13)9(12)7-14-11;1-9-4-2-3-7-14(9)11-6-5-10(12)8-13-11;1-5(2-3-5)4(6)7;3-2(4,5)1-6;/h8-9,12H,4-7,10H2,1-3H3;7-8,10H,3-6,9H2,1-2H3;7-8,10H,3-6,9H2,1-2H3,(H2,17,18);7-8,11H,3-6,9-10H2,1-2H3,(H2,17,18);6-8H,2-5H2,1H3;5-6,8-9H,2-4,7H2,1H3;2-3H2,1H3,(H,6,7);1H;1H4/t12-;2*10-;11-;8-;9-;;;/m000000.../s1.
What are the key properties of [(3S)-4-(4-amino-5-chloro-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;5-chloro-4-iodo-2-[(2S)-2-methylpiperidin-1-yl]pyridine;[(3S)-4-(5-chloro-4-iodo-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;5-chloro-2-[(2S)-2-methyl-4-[(1-methylcyclopropyl)methyl]piperazin-1-yl]pyridin-4-amine;5-chloro-2-[(2S)-2-methylpiperidin-1-yl]pyridine;[(3S)-4-(5-chloro-4-methyl-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;methane;1-methylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetaldehyde?
[(3S)-4-(4-amino-5-chloro-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;5-chloro-4-iodo-2-[(2S)-2-methylpiperidin-1-yl]pyridine;[(3S)-4-(5-chloro-4-iodo-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;5-chloro-2-[(2S)-2-methyl-4-[(1-methylcyclopropyl)methyl]piperazin-1-yl]pyridin-4-amine;5-chloro-2-[(2S)-2-methylpiperidin-1-yl]pyridine;[(3S)-4-(5-chloro-4-methyl-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;methane;1-methylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetaldehyde has a molecular weight of 2092.66 g/mol, XLogP of 19.93, 12 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4-(4-amino-5-chloro-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;5-chloro-4-iodo-2-[(2S)-2-methylpiperidin-1-yl]pyridine;[(3S)-4-(5-chloro-4-iodo-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;5-chloro-2-[(2S)-2-methyl-4-[(1-methylcyclopropyl)methyl]piperazin-1-yl]pyridin-4-amine;5-chloro-2-[(2S)-2-methylpiperidin-1-yl]pyridine;[(3S)-4-(5-chloro-4-methyl-2-pyridinyl)-3-methylpiperazin-1-yl]-(1-methylcyclopropyl)methanone;methane;1-methylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 162233660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).