[1-[2-chloro-5-[2-(1-methylsulfonylpiperidin-4-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol

C20H28ClN3O3S — CID 167427251

IUPAC[1-[2-chloro-5-[2-(1-methylsulfonylpiperidin-4-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol
SMILESCC1(CO)CCN(c2cc(Cl)ncc2C#CC2CCN(S(C)(=O)=O)CC2)CC1
InChIInChI=1S/C20H28ClN3O3S/c1-20(15-25)7-11-23(12-8-20)18-13-19(21)22-14-17(18)4-3-16-5-9-24(10-6-16)28(2,26)27/h13-14,16,25H,5-12,15H2,1-2H3
InChIKeyAOXXSOSUBHKECN-UHFFFAOYSA-N
MW425.98 g/mol
LogP2.36
Rot. Bonds3

About [1-[2-chloro-5-[2-(1-methylsulfonylpiperidin-4-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol

[1-[2-chloro-5-[2-(1-methylsulfonylpiperidin-4-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol (PubChem CID 167427251) has the molecular formula C20H28ClN3O3S and a molecular weight of 425.98 g/mol. Its IUPAC name is [1-[2-chloro-5-[2-(1-methylsulfonylpiperidin-4-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-[2-chloro-5-[2-(1-methylsulfonylpiperidin-4-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol
PubChem CID167427251
Molecular FormulaC20H28ClN3O3S
Molecular Weight425.98 g/mol
Exact Mass425.15
IUPAC Name[1-[2-chloro-5-[2-(1-methylsulfonylpiperidin-4-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol
SMILESCC1(CO)CCN(c2cc(Cl)ncc2C#CC2CCN(S(C)(=O)=O)CC2)CC1
InChIInChI=1S/C20H28ClN3O3S/c1-20(15-25)7-11-23(12-8-20)18-13-19(21)22-14-17(18)4-3-16-5-9-24(10-6-16)28(2,26)27/h13-14,16,25H,5-12,15H2,1-2H3
InChIKeyAOXXSOSUBHKECN-UHFFFAOYSA-N
XLogP2.36
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.98
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[2-chloro-5-[2-(1-methylsulfonylpiperidin-4-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol?
The IUPAC name of [1-[2-chloro-5-[2-(1-methylsulfonylpiperidin-4-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol (CID 167427251) is [1-[2-chloro-5-[2-(1-methylsulfonylpiperidin-4-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol.
What is the SMILES notation for [1-[2-chloro-5-[2-(1-methylsulfonylpiperidin-4-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol?
The canonical SMILES for [1-[2-chloro-5-[2-(1-methylsulfonylpiperidin-4-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol is CC1(CO)CCN(c2cc(Cl)ncc2C#CC2CCN(S(C)(=O)=O)CC2)CC1.
What is the InChIKey of [1-[2-chloro-5-[2-(1-methylsulfonylpiperidin-4-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol?
The InChIKey is AOXXSOSUBHKECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN3O3S/c1-20(15-25)7-11-23(12-8-20)18-13-19(21)22-14-17(18)4-3-16-5-9-24(10-6-16)28(2,26)27/h13-14,16,25H,5-12,15H2,1-2H3.
What are the key properties of [1-[2-chloro-5-[2-(1-methylsulfonylpiperidin-4-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol?
[1-[2-chloro-5-[2-(1-methylsulfonylpiperidin-4-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol has a molecular weight of 425.98 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-chloro-5-[2-(1-methylsulfonylpiperidin-4-yl)ethynyl]-4-pyridinyl]-4-methylpiperidin-4-yl]methanol is sourced from PubChem (CID 167427251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).