[4-[(5-chloro-2-pyridinyl)methyl]-4-fluoropiperidin-1-yl]-(6-ethynyl-2-pyrimidin-4-yl-3-pyridinyl)methanone

C23H19ClFN5O — CID 170152162

IUPAC[4-[(5-chloro-2-pyridinyl)methyl]-4-fluoropiperidin-1-yl]-(6-ethynyl-2-pyrimidin-4-yl-3-pyridinyl)methanone
SMILESC#Cc1ccc(C(=O)N2CCC(F)(Cc3ccc(Cl)cn3)CC2)c(-c2ccncn2)n1
InChIInChI=1S/C23H19ClFN5O/c1-2-17-5-6-19(21(29-17)20-7-10-26-15-28-20)22(31)30-11-8-23(25,9-12-30)13-18-4-3-16(24)14-27-18/h1,3-7,10,14-15H,8-9,11-13H2
InChIKeyMIKRRGJORYFUAL-UHFFFAOYSA-N
MW435.89 g/mol
LogP3.76
Rot. Bonds4

About [4-[(5-chloro-2-pyridinyl)methyl]-4-fluoropiperidin-1-yl]-(6-ethynyl-2-pyrimidin-4-yl-3-pyridinyl)methanone

[4-[(5-chloro-2-pyridinyl)methyl]-4-fluoropiperidin-1-yl]-(6-ethynyl-2-pyrimidin-4-yl-3-pyridinyl)methanone (PubChem CID 170152162) has the molecular formula C23H19ClFN5O and a molecular weight of 435.89 g/mol. Its IUPAC name is [4-[(5-chloro-2-pyridinyl)methyl]-4-fluoropiperidin-1-yl]-(6-ethynyl-2-pyrimidin-4-yl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[4-[(5-chloro-2-pyridinyl)methyl]-4-fluoropiperidin-1-yl]-(6-ethynyl-2-pyrimidin-4-yl-3-pyridinyl)methanone
PubChem CID170152162
Molecular FormulaC23H19ClFN5O
Molecular Weight435.89 g/mol
Exact Mass435.13
IUPAC Name[4-[(5-chloro-2-pyridinyl)methyl]-4-fluoropiperidin-1-yl]-(6-ethynyl-2-pyrimidin-4-yl-3-pyridinyl)methanone
SMILESC#Cc1ccc(C(=O)N2CCC(F)(Cc3ccc(Cl)cn3)CC2)c(-c2ccncn2)n1
InChIInChI=1S/C23H19ClFN5O/c1-2-17-5-6-19(21(29-17)20-7-10-26-15-28-20)22(31)30-11-8-23(25,9-12-30)13-18-4-3-16(24)14-27-18/h1,3-7,10,14-15H,8-9,11-13H2
InChIKeyMIKRRGJORYFUAL-UHFFFAOYSA-N
XLogP3.76
TPSA71.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.89
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone
CID 163385875
[4-fluoro-4-(oxan-4-ylmethyl)piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone
CID 163385929
4-[(4-chloro-2-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile
CID 167581350
[4-[(3-chloropyrazin-2-yl)methyl]-4-fluoropiperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone
CID 163385786
1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile
CID 155344042
1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carbonitrile
CID 155343852
4-(cyclopropylmethyl)-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile
CID 155344075
(3R)-3-[(4-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)pyrrolidine-3-carbonitrile
CID 155344140
2-[(4-fluoro-1-methylpiperidin-4-yl)methyl]pyridine;2-pyrimidin-4-ylpyridine-3-carbaldehyde
CID 163385739
(4-benzyl-4-hydroxypiperidin-1-yl)-(5-fluoro-2-pyrimidin-4-ylphenyl)methanone
CID 89491801
1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[1-(2,4,6-trifluorophenyl)ethyl]piperidine-4-carbonitrile
CID 155343895
(E)-but-2-enedioic acid;(3-chloro-4-fluorophenyl)-[4-[[(5-chloro-2-pyridinyl)methylamino]methyl]-4-fluoropiperidin-1-yl]methanone
CID 23625536

Frequently Asked Questions

What is the IUPAC name of [4-[(5-chloro-2-pyridinyl)methyl]-4-fluoropiperidin-1-yl]-(6-ethynyl-2-pyrimidin-4-yl-3-pyridinyl)methanone?
The IUPAC name of [4-[(5-chloro-2-pyridinyl)methyl]-4-fluoropiperidin-1-yl]-(6-ethynyl-2-pyrimidin-4-yl-3-pyridinyl)methanone (CID 170152162) is [4-[(5-chloro-2-pyridinyl)methyl]-4-fluoropiperidin-1-yl]-(6-ethynyl-2-pyrimidin-4-yl-3-pyridinyl)methanone.
What is the SMILES notation for [4-[(5-chloro-2-pyridinyl)methyl]-4-fluoropiperidin-1-yl]-(6-ethynyl-2-pyrimidin-4-yl-3-pyridinyl)methanone?
The canonical SMILES for [4-[(5-chloro-2-pyridinyl)methyl]-4-fluoropiperidin-1-yl]-(6-ethynyl-2-pyrimidin-4-yl-3-pyridinyl)methanone is C#Cc1ccc(C(=O)N2CCC(F)(Cc3ccc(Cl)cn3)CC2)c(-c2ccncn2)n1.
What is the InChIKey of [4-[(5-chloro-2-pyridinyl)methyl]-4-fluoropiperidin-1-yl]-(6-ethynyl-2-pyrimidin-4-yl-3-pyridinyl)methanone?
The InChIKey is MIKRRGJORYFUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN5O/c1-2-17-5-6-19(21(29-17)20-7-10-26-15-28-20)22(31)30-11-8-23(25,9-12-30)13-18-4-3-16(24)14-27-18/h1,3-7,10,14-15H,8-9,11-13H2.
What are the key properties of [4-[(5-chloro-2-pyridinyl)methyl]-4-fluoropiperidin-1-yl]-(6-ethynyl-2-pyrimidin-4-yl-3-pyridinyl)methanone?
[4-[(5-chloro-2-pyridinyl)methyl]-4-fluoropiperidin-1-yl]-(6-ethynyl-2-pyrimidin-4-yl-3-pyridinyl)methanone has a molecular weight of 435.89 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-chloro-2-pyridinyl)methyl]-4-fluoropiperidin-1-yl]-(6-ethynyl-2-pyrimidin-4-yl-3-pyridinyl)methanone is sourced from PubChem (CID 170152162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).