[4-[(5-chloro-3-fluoro-2-pyridinyl)methyl]-4-fluoropiperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone

C21H18ClF2N5O — CID 163385811

IUPAC[4-[(5-chloro-3-fluoro-2-pyridinyl)methyl]-4-fluoropiperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone
SMILESO=C(c1cccnc1-c1ccncn1)N1CCC(F)(Cc2ncc(Cl)cc2F)CC1
InChIInChI=1S/C21H18ClF2N5O/c22-14-10-16(23)18(27-12-14)11-21(24)4-8-29(9-5-21)20(30)15-2-1-6-26-19(15)17-3-7-25-13-28-17/h1-3,6-7,10,12-13H,4-5,8-9,11H2
InChIKeyOHCZZUYFEJIPDS-UHFFFAOYSA-N
MW429.86 g/mol
LogP3.91
Rot. Bonds4

About [4-[(5-chloro-3-fluoro-2-pyridinyl)methyl]-4-fluoropiperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone

[4-[(5-chloro-3-fluoro-2-pyridinyl)methyl]-4-fluoropiperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone (PubChem CID 163385811) has the molecular formula C21H18ClF2N5O and a molecular weight of 429.86 g/mol. Its IUPAC name is [4-[(5-chloro-3-fluoro-2-pyridinyl)methyl]-4-fluoropiperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[4-[(5-chloro-3-fluoro-2-pyridinyl)methyl]-4-fluoropiperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone
PubChem CID163385811
Molecular FormulaC21H18ClF2N5O
Molecular Weight429.86 g/mol
Exact Mass429.12
IUPAC Name[4-[(5-chloro-3-fluoro-2-pyridinyl)methyl]-4-fluoropiperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone
SMILESO=C(c1cccnc1-c1ccncn1)N1CCC(F)(Cc2ncc(Cl)cc2F)CC1
InChIInChI=1S/C21H18ClF2N5O/c22-14-10-16(23)18(27-12-14)11-21(24)4-8-29(9-5-21)20(30)15-2-1-6-26-19(15)17-3-7-25-13-28-17/h1-3,6-7,10,12-13H,4-5,8-9,11H2
InChIKeyOHCZZUYFEJIPDS-UHFFFAOYSA-N
XLogP3.91
TPSA71.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.86
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(5-chloro-3-fluoro-2-pyridinyl)methyl]-4-fluoropiperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone?
The IUPAC name of [4-[(5-chloro-3-fluoro-2-pyridinyl)methyl]-4-fluoropiperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone (CID 163385811) is [4-[(5-chloro-3-fluoro-2-pyridinyl)methyl]-4-fluoropiperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone.
What is the SMILES notation for [4-[(5-chloro-3-fluoro-2-pyridinyl)methyl]-4-fluoropiperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone?
The canonical SMILES for [4-[(5-chloro-3-fluoro-2-pyridinyl)methyl]-4-fluoropiperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone is O=C(c1cccnc1-c1ccncn1)N1CCC(F)(Cc2ncc(Cl)cc2F)CC1.
What is the InChIKey of [4-[(5-chloro-3-fluoro-2-pyridinyl)methyl]-4-fluoropiperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone?
The InChIKey is OHCZZUYFEJIPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF2N5O/c22-14-10-16(23)18(27-12-14)11-21(24)4-8-29(9-5-21)20(30)15-2-1-6-26-19(15)17-3-7-25-13-28-17/h1-3,6-7,10,12-13H,4-5,8-9,11H2.
What are the key properties of [4-[(5-chloro-3-fluoro-2-pyridinyl)methyl]-4-fluoropiperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone?
[4-[(5-chloro-3-fluoro-2-pyridinyl)methyl]-4-fluoropiperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone has a molecular weight of 429.86 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-chloro-3-fluoro-2-pyridinyl)methyl]-4-fluoropiperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone is sourced from PubChem (CID 163385811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).