6-[5-chloro-2-[(1-ethylsulfonylpiperidin-4-yl)methyl]-4-pyridinyl]-N-[(3-fluorophenyl)methyl]pyridin-2-amine

C25H28ClFN4O2S — CID 58127051

IUPAC6-[5-chloro-2-[(1-ethylsulfonylpiperidin-4-yl)methyl]-4-pyridinyl]-N-[(3-fluorophenyl)methyl]pyridin-2-amine
SMILESCCS(=O)(=O)N1CCC(Cc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C25H28ClFN4O2S/c1-2-34(32,33)31-11-9-18(10-12-31)14-21-15-22(23(26)17-28-21)24-7-4-8-25(30-24)29-16-19-5-3-6-20(27)13-19/h3-8,13,15,17-18H,2,9-12,14,16H2,1H3,(H,29,30)
InChIKeyDPZMTGQKFINYCU-UHFFFAOYSA-N
MW503.04 g/mol
LogP5.15
Rot. Bonds8

About 6-[5-chloro-2-[(1-ethylsulfonylpiperidin-4-yl)methyl]-4-pyridinyl]-N-[(3-fluorophenyl)methyl]pyridin-2-amine

6-[5-chloro-2-[(1-ethylsulfonylpiperidin-4-yl)methyl]-4-pyridinyl]-N-[(3-fluorophenyl)methyl]pyridin-2-amine (PubChem CID 58127051) has the molecular formula C25H28ClFN4O2S and a molecular weight of 503.04 g/mol. Its IUPAC name is 6-[5-chloro-2-[(1-ethylsulfonylpiperidin-4-yl)methyl]-4-pyridinyl]-N-[(3-fluorophenyl)methyl]pyridin-2-amine.

Molecular Properties

Compound Name6-[5-chloro-2-[(1-ethylsulfonylpiperidin-4-yl)methyl]-4-pyridinyl]-N-[(3-fluorophenyl)methyl]pyridin-2-amine
PubChem CID58127051
Molecular FormulaC25H28ClFN4O2S
Molecular Weight503.04 g/mol
Exact Mass502.16
IUPAC Name6-[5-chloro-2-[(1-ethylsulfonylpiperidin-4-yl)methyl]-4-pyridinyl]-N-[(3-fluorophenyl)methyl]pyridin-2-amine
SMILESCCS(=O)(=O)N1CCC(Cc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C25H28ClFN4O2S/c1-2-34(32,33)31-11-9-18(10-12-31)14-21-15-22(23(26)17-28-21)24-7-4-8-25(30-24)29-16-19-5-3-6-20(27)13-19/h3-8,13,15,17-18H,2,9-12,14,16H2,1H3,(H,29,30)
InChIKeyDPZMTGQKFINYCU-UHFFFAOYSA-N
XLogP5.15
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.04
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[5-chloro-2-[(1-ethylsulfonylpiperidin-4-yl)methyl]-4-pyridinyl]-N-[(3-fluorophenyl)methyl]pyridin-2-amine with MolForge

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Related Compounds

6-[5-chloro-2-[(1-methylpiperidin-4-yl)methyl]-4-pyridinyl]-N-[(3-fluorophenyl)methyl]pyridin-2-amine
CID 58127379
6-[5-chloro-2-[[4-(methoxymethyl)cyclohexyl]methyl]-4-pyridinyl]-N-[(3-fluorophenyl)methyl]pyridin-2-amine
CID 58127331
6-[2-[[(1R,3R)-3-aminocyclopentyl]methyl]-5-chloro-4-pyridinyl]-N-[(3-fluorophenyl)methyl]pyridin-2-amine
CID 58127344
6-[2-[[(3S,4S)-4-amino-3-methylcyclohexyl]methyl]-5-chloro-4-pyridinyl]-N-[(3-fluorophenyl)methyl]pyridin-2-amine
CID 58127144
[(1S,3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclopentyl]-pyrrolidin-1-ylmethanone
CID 58127329
6-[2-[(4-aminocyclohexyl)methyl]-5-chloro-4-pyridinyl]-N-[(3-methylphenyl)methyl]pyridin-2-amine
CID 58127337
N-[[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]methyl]ethanesulfonamide
CID 70793963
2-[2-[(4-aminocyclohexyl)methyl]-5-chloro-4-pyridinyl]-6-[(3-fluorophenyl)methylamino]pyridine-4-carboxamide
CID 58127396
6-[2-[(4-aminocyclohexyl)methyl]-5-chloro-4-pyridinyl]-3-fluoro-N-[(3-fluorophenyl)methyl]pyridin-2-amine;methane
CID 162043335
4-[[5-chloro-4-[6-(pyridin-3-ylmethylamino)-2-pyridinyl]-2-pyridinyl]methyl]cyclohexan-1-ol
CID 58127174
5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-(oxan-4-yl)pyridin-2-amine
CID 70794022
4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-N-methylcyclohexane-1-carboxamide
CID 70793954

Frequently Asked Questions

What is the IUPAC name of 6-[5-chloro-2-[(1-ethylsulfonylpiperidin-4-yl)methyl]-4-pyridinyl]-N-[(3-fluorophenyl)methyl]pyridin-2-amine?
The IUPAC name of 6-[5-chloro-2-[(1-ethylsulfonylpiperidin-4-yl)methyl]-4-pyridinyl]-N-[(3-fluorophenyl)methyl]pyridin-2-amine (CID 58127051) is 6-[5-chloro-2-[(1-ethylsulfonylpiperidin-4-yl)methyl]-4-pyridinyl]-N-[(3-fluorophenyl)methyl]pyridin-2-amine.
What is the SMILES notation for 6-[5-chloro-2-[(1-ethylsulfonylpiperidin-4-yl)methyl]-4-pyridinyl]-N-[(3-fluorophenyl)methyl]pyridin-2-amine?
The canonical SMILES for 6-[5-chloro-2-[(1-ethylsulfonylpiperidin-4-yl)methyl]-4-pyridinyl]-N-[(3-fluorophenyl)methyl]pyridin-2-amine is CCS(=O)(=O)N1CCC(Cc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1.
What is the InChIKey of 6-[5-chloro-2-[(1-ethylsulfonylpiperidin-4-yl)methyl]-4-pyridinyl]-N-[(3-fluorophenyl)methyl]pyridin-2-amine?
The InChIKey is DPZMTGQKFINYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClFN4O2S/c1-2-34(32,33)31-11-9-18(10-12-31)14-21-15-22(23(26)17-28-21)24-7-4-8-25(30-24)29-16-19-5-3-6-20(27)13-19/h3-8,13,15,17-18H,2,9-12,14,16H2,1H3,(H,29,30).
What are the key properties of 6-[5-chloro-2-[(1-ethylsulfonylpiperidin-4-yl)methyl]-4-pyridinyl]-N-[(3-fluorophenyl)methyl]pyridin-2-amine?
6-[5-chloro-2-[(1-ethylsulfonylpiperidin-4-yl)methyl]-4-pyridinyl]-N-[(3-fluorophenyl)methyl]pyridin-2-amine has a molecular weight of 503.04 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-chloro-2-[(1-ethylsulfonylpiperidin-4-yl)methyl]-4-pyridinyl]-N-[(3-fluorophenyl)methyl]pyridin-2-amine is sourced from PubChem (CID 58127051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).