(3-chloro-4-methoxyphenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone

C23H26ClN5O2 — CID 10789215

IUPAC(3-chloro-4-methoxyphenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCC(CNCc3cccc(-n4cccn4)n3)CC2)cc1Cl
InChIInChI=1S/C23H26ClN5O2/c1-31-21-7-6-18(14-20(21)24)23(30)28-12-8-17(9-13-28)15-25-16-19-4-2-5-22(27-19)29-11-3-10-26-29/h2-7,10-11,14,17,25H,8-9,12-13,15-16H2,1H3
InChIKeyIQKXSOBSOOPJCH-UHFFFAOYSA-N
MW439.95 g/mol
LogP3.57
Rot. Bonds7

About (3-chloro-4-methoxyphenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone

(3-chloro-4-methoxyphenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone (PubChem CID 10789215) has the molecular formula C23H26ClN5O2 and a molecular weight of 439.95 g/mol. Its IUPAC name is (3-chloro-4-methoxyphenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-methoxyphenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
PubChem CID10789215
Molecular FormulaC23H26ClN5O2
Molecular Weight439.95 g/mol
Exact Mass439.18
IUPAC Name(3-chloro-4-methoxyphenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCC(CNCc3cccc(-n4cccn4)n3)CC2)cc1Cl
InChIInChI=1S/C23H26ClN5O2/c1-31-21-7-6-18(14-20(21)24)23(30)28-12-8-17(9-13-28)15-25-16-19-4-2-5-22(27-19)29-11-3-10-26-29/h2-7,10-11,14,17,25H,8-9,12-13,15-16H2,1H3
InChIKeyIQKXSOBSOOPJCH-UHFFFAOYSA-N
XLogP3.57
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.95
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-methoxyphenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone?
The IUPAC name of (3-chloro-4-methoxyphenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone (CID 10789215) is (3-chloro-4-methoxyphenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-methoxyphenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone?
The canonical SMILES for (3-chloro-4-methoxyphenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone is COc1ccc(C(=O)N2CCC(CNCc3cccc(-n4cccn4)n3)CC2)cc1Cl.
What is the InChIKey of (3-chloro-4-methoxyphenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone?
The InChIKey is IQKXSOBSOOPJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O2/c1-31-21-7-6-18(14-20(21)24)23(30)28-12-8-17(9-13-28)15-25-16-19-4-2-5-22(27-19)29-11-3-10-26-29/h2-7,10-11,14,17,25H,8-9,12-13,15-16H2,1H3.
What are the key properties of (3-chloro-4-methoxyphenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone?
(3-chloro-4-methoxyphenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone has a molecular weight of 439.95 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-methoxyphenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 10789215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).