(3-chloro-4-(18F)fluorophenyl)-[4-fluoro-4-[[[5-methyl-6-(methylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone;(3-chloro-4-(18F)fluorophenyl)-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone;hydrofluoride

C41H48Cl2F5N7O2 — CID 160808919

IUPAC(3-chloro-4-(18F)fluorophenyl)-[4-fluoro-4-[[[5-methyl-6-(methylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone;(3-chloro-4-(18F)fluorophenyl)-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone;hydrofluoride
SMILESCNc1nc(CNCC2(F)CCN(C(=O)c3ccc([18F])c(Cl)c3)CC2)ccc1C.Cc1ccc(CNCC2(F)CCN(C(=O)c3ccc([18F])c(Cl)c3)CC2)nc1.F
InChIInChI=1S/C21H25ClF2N4O.C20H22ClF2N3O.FH/c1-14-3-5-16(27-19(14)25-2)12-26-13-21(24)7-9-28(10-8-21)20(29)15-4-6-18(23)17(22)11-15;1-14-2-4-16(25-11-14)12-24-13-20(23)6-8-26(9-7-20)19(27)15-3-5-18(22)17(21)10-15;/h3-6,11,26H,7-10,12-13H2,1-2H3,(H,25,27);2-5,10-11,24H,6-9,12-13H2,1H3;1H/i23-1;22-1;
InChIKeySEBFHGZDUBDDOT-OCGQCDIQSA-N
MW834.78 g/mol
LogP8.03
Rot. Bonds11

About (3-chloro-4-(18F)fluorophenyl)-[4-fluoro-4-[[[5-methyl-6-(methylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone;(3-chloro-4-(18F)fluorophenyl)-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone;hydrofluoride

(3-chloro-4-(18F)fluorophenyl)-[4-fluoro-4-[[[5-methyl-6-(methylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone;(3-chloro-4-(18F)fluorophenyl)-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone;hydrofluoride (PubChem CID 160808919) has the molecular formula C41H48Cl2F5N7O2 and a molecular weight of 834.78 g/mol. Its IUPAC name is (3-chloro-4-(18F)fluorophenyl)-[4-fluoro-4-[[[5-methyl-6-(methylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone;(3-chloro-4-(18F)fluorophenyl)-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone;hydrofluoride.

Molecular Properties

Compound Name(3-chloro-4-(18F)fluorophenyl)-[4-fluoro-4-[[[5-methyl-6-(methylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone;(3-chloro-4-(18F)fluorophenyl)-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone;hydrofluoride
PubChem CID160808919
Molecular FormulaC41H48Cl2F5N7O2
Molecular Weight834.78 g/mol
Exact Mass833.32
IUPAC Name(3-chloro-4-(18F)fluorophenyl)-[4-fluoro-4-[[[5-methyl-6-(methylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone;(3-chloro-4-(18F)fluorophenyl)-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone;hydrofluoride
SMILESCNc1nc(CNCC2(F)CCN(C(=O)c3ccc([18F])c(Cl)c3)CC2)ccc1C.Cc1ccc(CNCC2(F)CCN(C(=O)c3ccc([18F])c(Cl)c3)CC2)nc1.F
InChIInChI=1S/C21H25ClF2N4O.C20H22ClF2N3O.FH/c1-14-3-5-16(27-19(14)25-2)12-26-13-21(24)7-9-28(10-8-21)20(29)15-4-6-18(23)17(22)11-15;1-14-2-4-16(25-11-14)12-24-13-20(23)6-8-26(9-7-20)19(27)15-3-5-18(22)17(21)10-15;/h3-6,11,26H,7-10,12-13H2,1-2H3,(H,25,27);2-5,10-11,24H,6-9,12-13H2,1H3;1H/i23-1;22-1;
InChIKeySEBFHGZDUBDDOT-OCGQCDIQSA-N
XLogP8.03
TPSA102.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.78
LogP ≤ 58.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3-chloro-4-(18F)fluorophenyl)-[4-fluoro-4-[[[5-methyl-6-(methylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone;(3-chloro-4-(18F)fluorophenyl)-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone;hydrofluoride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-(18F)fluorophenyl)-[4-fluoro-4-[[[5-methyl-6-(methylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone;(3-chloro-4-(18F)fluorophenyl)-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone;hydrofluoride?
The IUPAC name of (3-chloro-4-(18F)fluorophenyl)-[4-fluoro-4-[[[5-methyl-6-(methylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone;(3-chloro-4-(18F)fluorophenyl)-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone;hydrofluoride (CID 160808919) is (3-chloro-4-(18F)fluorophenyl)-[4-fluoro-4-[[[5-methyl-6-(methylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone;(3-chloro-4-(18F)fluorophenyl)-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone;hydrofluoride.
What is the SMILES notation for (3-chloro-4-(18F)fluorophenyl)-[4-fluoro-4-[[[5-methyl-6-(methylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone;(3-chloro-4-(18F)fluorophenyl)-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone;hydrofluoride?
The canonical SMILES for (3-chloro-4-(18F)fluorophenyl)-[4-fluoro-4-[[[5-methyl-6-(methylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone;(3-chloro-4-(18F)fluorophenyl)-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone;hydrofluoride is CNc1nc(CNCC2(F)CCN(C(=O)c3ccc([18F])c(Cl)c3)CC2)ccc1C.Cc1ccc(CNCC2(F)CCN(C(=O)c3ccc([18F])c(Cl)c3)CC2)nc1.F.
What is the InChIKey of (3-chloro-4-(18F)fluorophenyl)-[4-fluoro-4-[[[5-methyl-6-(methylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone;(3-chloro-4-(18F)fluorophenyl)-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone;hydrofluoride?
The InChIKey is SEBFHGZDUBDDOT-OCGQCDIQSA-N. The full InChI is InChI=1S/C21H25ClF2N4O.C20H22ClF2N3O.FH/c1-14-3-5-16(27-19(14)25-2)12-26-13-21(24)7-9-28(10-8-21)20(29)15-4-6-18(23)17(22)11-15;1-14-2-4-16(25-11-14)12-24-13-20(23)6-8-26(9-7-20)19(27)15-3-5-18(22)17(21)10-15;/h3-6,11,26H,7-10,12-13H2,1-2H3,(H,25,27);2-5,10-11,24H,6-9,12-13H2,1H3;1H/i23-1;22-1;.
What are the key properties of (3-chloro-4-(18F)fluorophenyl)-[4-fluoro-4-[[[5-methyl-6-(methylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone;(3-chloro-4-(18F)fluorophenyl)-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone;hydrofluoride?
(3-chloro-4-(18F)fluorophenyl)-[4-fluoro-4-[[[5-methyl-6-(methylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone;(3-chloro-4-(18F)fluorophenyl)-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone;hydrofluoride has a molecular weight of 834.78 g/mol, XLogP of 8.03, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-(18F)fluorophenyl)-[4-fluoro-4-[[[5-methyl-6-(methylamino)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]methanone;(3-chloro-4-(18F)fluorophenyl)-[4-fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone;hydrofluoride is sourced from PubChem (CID 160808919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).