[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'}

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

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Related Compounds

5-Chloro-2-ethyl-9-methyl-13-[2-(pyridin-4-yl)ethyl]-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470666
5-Chloro-2-ethyl-9-methyl-13-(2-phenylethyl)-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470667
2-Ethyl-9-methyl-13-[2-(pyrimidin-5-yl)ethyl]-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470732
5-Chloro-2-ethyl-9-methyl-13-[2-(4-methylphenyl)ethyl]-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
CID 470741
5-Chloro-2-ethyl-9-methyl-13-[2-(3-methylphenyl)ethyl]-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
CID 470742
13-[2-(2-Aminopyridin-4-yl)ethyl]-5-chloro-2-ethyl-9-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
CID 470751
5-Chloro-2-ethyl-9-methyl-13-[2-(2-methylpyridin-4-yl)ethyl]-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
CID 470758
Rac-(5-chloro-6-(6-methylpyridin-3-ylamino)pyridin-3-yl)(2-ethylpiperidin-1-yl)methanone
CID 23725698
(5-Chloro-6-((6-methylpyridin-3-yl)amino)pyridin-3-yl)-((2R)-2-ethylpiperidin-1-yl)methanone
CID 23725699
Pyrimidine-4-carboxamide, 65
CID 44520946
6-Cyclopropyl-3-(pyrimidin-5-ylamino)-pyridine-2-carboxylic acid [4-(3-oxo-piperazine-1-carbonyl)-pyridin-3-yl]-amide
CID 54760570
N-{5-chloro-2-ethyl-9-methyl-10-oxo-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-13-yl}-N-methylbenzamide
CID 470673

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).