[(2R,3R)-2-[2-(5-chloro-2-pyridinyl)ethyl]-3-methylpiperidin-1-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone

C24H24ClFN4O — CID 158023812

IUPAC[(2R,3R)-2-[2-(5-chloro-2-pyridinyl)ethyl]-3-methylpiperidin-1-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone
SMILESC[C@@H]1CCCN(C(=O)c2c(F)cccc2-c2ncccn2)[C@@H]1CCc1ccc(Cl)cn1
InChIInChI=1S/C24H24ClFN4O/c1-16-5-3-14-30(21(16)11-10-18-9-8-17(25)15-29-18)24(31)22-19(6-2-7-20(22)26)23-27-12-4-13-28-23/h2,4,6-9,12-13,15-16,21H,3,5,10-11,14H2,1H3/t16-,21-/m1/s1
InChIKeyFGJHNFCSLCLYCS-IIBYNOLFSA-N
MW438.93 g/mol
LogP5.20
Rot. Bonds5

About [(2R,3R)-2-[2-(5-chloro-2-pyridinyl)ethyl]-3-methylpiperidin-1-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone

[(2R,3R)-2-[2-(5-chloro-2-pyridinyl)ethyl]-3-methylpiperidin-1-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone (PubChem CID 158023812) has the molecular formula C24H24ClFN4O and a molecular weight of 438.93 g/mol. Its IUPAC name is [(2R,3R)-2-[2-(5-chloro-2-pyridinyl)ethyl]-3-methylpiperidin-1-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone.

Molecular Properties

Compound Name[(2R,3R)-2-[2-(5-chloro-2-pyridinyl)ethyl]-3-methylpiperidin-1-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone
PubChem CID158023812
Molecular FormulaC24H24ClFN4O
Molecular Weight438.93 g/mol
Exact Mass438.16
IUPAC Name[(2R,3R)-2-[2-(5-chloro-2-pyridinyl)ethyl]-3-methylpiperidin-1-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone
SMILESC[C@@H]1CCCN(C(=O)c2c(F)cccc2-c2ncccn2)[C@@H]1CCc1ccc(Cl)cn1
InChIInChI=1S/C24H24ClFN4O/c1-16-5-3-14-30(21(16)11-10-18-9-8-17(25)15-29-18)24(31)22-19(6-2-7-20(22)26)23-27-12-4-13-28-23/h2,4,6-9,12-13,15-16,21H,3,5,10-11,14H2,1H3/t16-,21-/m1/s1
InChIKeyFGJHNFCSLCLYCS-IIBYNOLFSA-N
XLogP5.20
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.93
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R,3R)-2-[2-(5-chloropyrimidin-2-yl)ethyl]-3-methylpiperidin-1-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone
CID 158067379
(2,3-difluoro-6-pyrimidin-2-ylphenyl)-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]methanone
CID 149209874
[(3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone
CID 129025881
[(2R,3R)-2-[2-(5-chloropyrimidin-2-yl)ethyl]-3-methylpiperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 146891084
[2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methylpiperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 123378724
[(2R,3R)-2-[2-(5-chloro-2-pyridinyl)ethyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(4-methyltriazol-2-yl)phenyl]methanone
CID 153262568
(3-fluoro-2-methyl-6-pyrimidin-2-ylphenyl)-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
CID 144902969
(4-fluoro-3-methyl-2-pyrimidin-2-ylphenyl)-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]methanone
CID 161253749
[2-[[(6-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(2,4-difluoro-6-pyrimidin-2-ylphenyl)methanone
CID 123970583
[4,5-difluoro-2-(triazol-2-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]methanone
CID 161020051
[3,6-difluoro-2-(triazol-2-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)pyrimidin-2-yl]ethyl]piperidin-1-yl]methanone
CID 149421800
[(3R)-2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methylpiperidin-1-yl]-(3-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 129025324

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2-[2-(5-chloro-2-pyridinyl)ethyl]-3-methylpiperidin-1-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone?
The IUPAC name of [(2R,3R)-2-[2-(5-chloro-2-pyridinyl)ethyl]-3-methylpiperidin-1-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone (CID 158023812) is [(2R,3R)-2-[2-(5-chloro-2-pyridinyl)ethyl]-3-methylpiperidin-1-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone.
What is the SMILES notation for [(2R,3R)-2-[2-(5-chloro-2-pyridinyl)ethyl]-3-methylpiperidin-1-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone?
The canonical SMILES for [(2R,3R)-2-[2-(5-chloro-2-pyridinyl)ethyl]-3-methylpiperidin-1-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone is C[C@@H]1CCCN(C(=O)c2c(F)cccc2-c2ncccn2)[C@@H]1CCc1ccc(Cl)cn1.
What is the InChIKey of [(2R,3R)-2-[2-(5-chloro-2-pyridinyl)ethyl]-3-methylpiperidin-1-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone?
The InChIKey is FGJHNFCSLCLYCS-IIBYNOLFSA-N. The full InChI is InChI=1S/C24H24ClFN4O/c1-16-5-3-14-30(21(16)11-10-18-9-8-17(25)15-29-18)24(31)22-19(6-2-7-20(22)26)23-27-12-4-13-28-23/h2,4,6-9,12-13,15-16,21H,3,5,10-11,14H2,1H3/t16-,21-/m1/s1.
What are the key properties of [(2R,3R)-2-[2-(5-chloro-2-pyridinyl)ethyl]-3-methylpiperidin-1-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone?
[(2R,3R)-2-[2-(5-chloro-2-pyridinyl)ethyl]-3-methylpiperidin-1-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone has a molecular weight of 438.93 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-2-[2-(5-chloro-2-pyridinyl)ethyl]-3-methylpiperidin-1-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone is sourced from PubChem (CID 158023812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).