[4-[(6-chloro-3-pyridinyl)methyl]-4-fluoropiperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone

C21H19ClFN5O — CID 163385517

IUPAC[4-[(6-chloro-3-pyridinyl)methyl]-4-fluoropiperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone
SMILESO=C(c1cccnc1-c1ccncn1)N1CCC(F)(Cc2ccc(Cl)nc2)CC1
InChIInChI=1S/C21H19ClFN5O/c22-18-4-3-15(13-26-18)12-21(23)6-10-28(11-7-21)20(29)16-2-1-8-25-19(16)17-5-9-24-14-27-17/h1-5,8-9,13-14H,6-7,10-12H2
InChIKeyOWAOTHDLEJBSGB-UHFFFAOYSA-N
MW411.87 g/mol
LogP3.77
Rot. Bonds4

About [4-[(6-chloro-3-pyridinyl)methyl]-4-fluoropiperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone

[4-[(6-chloro-3-pyridinyl)methyl]-4-fluoropiperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone (PubChem CID 163385517) has the molecular formula C21H19ClFN5O and a molecular weight of 411.87 g/mol. Its IUPAC name is [4-[(6-chloro-3-pyridinyl)methyl]-4-fluoropiperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[4-[(6-chloro-3-pyridinyl)methyl]-4-fluoropiperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone
PubChem CID163385517
Molecular FormulaC21H19ClFN5O
Molecular Weight411.87 g/mol
Exact Mass411.13
IUPAC Name[4-[(6-chloro-3-pyridinyl)methyl]-4-fluoropiperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone
SMILESO=C(c1cccnc1-c1ccncn1)N1CCC(F)(Cc2ccc(Cl)nc2)CC1
InChIInChI=1S/C21H19ClFN5O/c22-18-4-3-15(13-26-18)12-21(23)6-10-28(11-7-21)20(29)16-2-1-8-25-19(16)17-5-9-24-14-27-17/h1-5,8-9,13-14H,6-7,10-12H2
InChIKeyOWAOTHDLEJBSGB-UHFFFAOYSA-N
XLogP3.77
TPSA71.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.87
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(6-chloro-3-pyridinyl)methyl]-4-fluoropiperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone?
The IUPAC name of [4-[(6-chloro-3-pyridinyl)methyl]-4-fluoropiperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone (CID 163385517) is [4-[(6-chloro-3-pyridinyl)methyl]-4-fluoropiperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone.
What is the SMILES notation for [4-[(6-chloro-3-pyridinyl)methyl]-4-fluoropiperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone?
The canonical SMILES for [4-[(6-chloro-3-pyridinyl)methyl]-4-fluoropiperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone is O=C(c1cccnc1-c1ccncn1)N1CCC(F)(Cc2ccc(Cl)nc2)CC1.
What is the InChIKey of [4-[(6-chloro-3-pyridinyl)methyl]-4-fluoropiperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone?
The InChIKey is OWAOTHDLEJBSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN5O/c22-18-4-3-15(13-26-18)12-21(23)6-10-28(11-7-21)20(29)16-2-1-8-25-19(16)17-5-9-24-14-27-17/h1-5,8-9,13-14H,6-7,10-12H2.
What are the key properties of [4-[(6-chloro-3-pyridinyl)methyl]-4-fluoropiperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone?
[4-[(6-chloro-3-pyridinyl)methyl]-4-fluoropiperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone has a molecular weight of 411.87 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(6-chloro-3-pyridinyl)methyl]-4-fluoropiperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone is sourced from PubChem (CID 163385517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).