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

C23H27N5O — CID 10644061

IUPAC(3-methylphenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
SMILESCc1cccc(C(=O)N2CCC(CNCc3cccc(-n4cccn4)n3)CC2)c1
InChIInChI=1S/C23H27N5O/c1-18-5-2-6-20(15-18)23(29)27-13-9-19(10-14-27)16-24-17-21-7-3-8-22(26-21)28-12-4-11-25-28/h2-8,11-12,15,19,24H,9-10,13-14,16-17H2,1H3
InChIKeyXAQCIJUZYCJYPA-UHFFFAOYSA-N
MW389.50 g/mol
LogP3.22
Rot. Bonds6

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

(3-methylphenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone (PubChem CID 10644061) has the molecular formula C23H27N5O and a molecular weight of 389.50 g/mol. Its IUPAC name is (3-methylphenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-methylphenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
PubChem CID10644061
Molecular FormulaC23H27N5O
Molecular Weight389.50 g/mol
Exact Mass389.22
IUPAC Name(3-methylphenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
SMILESCc1cccc(C(=O)N2CCC(CNCc3cccc(-n4cccn4)n3)CC2)c1
InChIInChI=1S/C23H27N5O/c1-18-5-2-6-20(15-18)23(29)27-13-9-19(10-14-27)16-24-17-21-7-3-8-22(26-21)28-12-4-11-25-28/h2-8,11-12,15,19,24H,9-10,13-14,16-17H2,1H3
InChIKeyXAQCIJUZYCJYPA-UHFFFAOYSA-N
XLogP3.22
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone?
The IUPAC name of (3-methylphenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone (CID 10644061) is (3-methylphenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (3-methylphenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone?
The canonical SMILES for (3-methylphenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone is Cc1cccc(C(=O)N2CCC(CNCc3cccc(-n4cccn4)n3)CC2)c1.
What is the InChIKey of (3-methylphenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone?
The InChIKey is XAQCIJUZYCJYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O/c1-18-5-2-6-20(15-18)23(29)27-13-9-19(10-14-27)16-24-17-21-7-3-8-22(26-21)28-12-4-11-25-28/h2-8,11-12,15,19,24H,9-10,13-14,16-17H2,1H3.
What are the key properties of (3-methylphenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone?
(3-methylphenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone has a molecular weight of 389.50 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 10644061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).