[2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methylpiperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone

C23H23ClFN5O — CID 123378724

IUPAC[2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methylpiperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone
SMILESCC1CCCN(C(=O)c2cccc(F)c2-c2ncccn2)C1CNc1ccc(Cl)cn1
InChIInChI=1S/C23H23ClFN5O/c1-15-5-3-12-30(19(15)14-29-20-9-8-16(24)13-28-20)23(31)17-6-2-7-18(25)21(17)22-26-10-4-11-27-22/h2,4,6-11,13,15,19H,3,5,12,14H2,1H3,(H,28,29)
InChIKeyISXXZLNGFZBNDF-UHFFFAOYSA-N
MW439.92 g/mol
LogP4.68
Rot. Bonds5

About [2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methylpiperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone

[2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methylpiperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone (PubChem CID 123378724) has the molecular formula C23H23ClFN5O and a molecular weight of 439.92 g/mol. Its IUPAC name is [2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methylpiperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone.

Molecular Properties

Compound Name[2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methylpiperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone
PubChem CID123378724
Molecular FormulaC23H23ClFN5O
Molecular Weight439.92 g/mol
Exact Mass439.16
IUPAC Name[2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methylpiperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone
SMILESCC1CCCN(C(=O)c2cccc(F)c2-c2ncccn2)C1CNc1ccc(Cl)cn1
InChIInChI=1S/C23H23ClFN5O/c1-15-5-3-12-30(19(15)14-29-20-9-8-16(24)13-28-20)23(31)17-6-2-7-18(25)21(17)22-26-10-4-11-27-22/h2,4,6-11,13,15,19H,3,5,12,14H2,1H3,(H,28,29)
InChIKeyISXXZLNGFZBNDF-UHFFFAOYSA-N
XLogP4.68
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.92
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R)-2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methylpiperidin-1-yl]-(3-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 129025324
(3-chloro-2-pyrimidin-2-ylphenyl)-[(2S,3R)-3-methyl-2-[[(5-methyl-2-pyridinyl)amino]methyl]piperidin-1-yl]methanone
CID 144902899
[(2R,3R)-2-[2-(5-chloropyrimidin-2-yl)ethyl]-3-methylpiperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 146891084
(3-fluoro-2-pyrimidin-2-ylphenyl)-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
CID 123703167
(3,4-difluoro-2-pyrimidin-2-ylphenyl)-[(2S)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
CID 163711724
(3-methyl-2-pyrimidin-2-ylphenyl)-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
CID 129025980
(5-fluoro-4-methyl-2-pyrimidin-2-ylphenyl)-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
CID 123174792
(4,5-difluoro-2-pyrimidin-2-ylphenyl)-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
CID 123703538
(3-fluoro-4-methyl-2-pyrimidin-2-ylphenyl)-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
CID 123301979
(3-fluoro-2-pyrimidin-2-ylphenyl)-[(2S,3R)-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]methanone
CID 118320050
(5-methyl-2-pyrimidin-2-ylphenyl)-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
CID 129025218
[(2S,3R)-2-[[(5-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-(4-fluoro-3-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 118320191

Frequently Asked Questions

What is the IUPAC name of [2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methylpiperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone?
The IUPAC name of [2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methylpiperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone (CID 123378724) is [2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methylpiperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone.
What is the SMILES notation for [2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methylpiperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone?
The canonical SMILES for [2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methylpiperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone is CC1CCCN(C(=O)c2cccc(F)c2-c2ncccn2)C1CNc1ccc(Cl)cn1.
What is the InChIKey of [2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methylpiperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone?
The InChIKey is ISXXZLNGFZBNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN5O/c1-15-5-3-12-30(19(15)14-29-20-9-8-16(24)13-28-20)23(31)17-6-2-7-18(25)21(17)22-26-10-4-11-27-22/h2,4,6-11,13,15,19H,3,5,12,14H2,1H3,(H,28,29).
What are the key properties of [2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methylpiperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone?
[2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methylpiperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone has a molecular weight of 439.92 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methylpiperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone is sourced from PubChem (CID 123378724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).