5-chloro-N-(1-ethylsulfonylpiperidin-4-yl)-4-[6-[(3-fluorophenyl)methylimino]-3-methyl-2,3-dihydro-1H-pyridin-2-yl]pyridin-2-amine

C25H31ClFN5O2S — CID 137126605

IUPAC5-chloro-N-(1-ethylsulfonylpiperidin-4-yl)-4-[6-[(3-fluorophenyl)methylimino]-3-methyl-2,3-dihydro-1H-pyridin-2-yl]pyridin-2-amine
SMILESCCS(=O)(=O)N1CCC(Nc2cc(C3N/C(=N/Cc4cccc(F)c4)C=CC3C)c(Cl)cn2)CC1
InChIInChI=1S/C25H31ClFN5O2S/c1-3-35(33,34)32-11-9-20(10-12-32)30-24-14-21(22(26)16-29-24)25-17(2)7-8-23(31-25)28-15-18-5-4-6-19(27)13-18/h4-8,13-14,16-17,20,25H,3,9-12,15H2,1-2H3,(H,28,31)(H,29,30)
InChIKeyBLIZFHLHRPFMLE-UHFFFAOYSA-N
MW520.07 g/mol
LogP4.54
Rot. Bonds7

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

5-chloro-N-(1-ethylsulfonylpiperidin-4-yl)-4-[6-[(3-fluorophenyl)methylimino]-3-methyl-2,3-dihydro-1H-pyridin-2-yl]pyridin-2-amine (PubChem CID 137126605) has the molecular formula C25H31ClFN5O2S and a molecular weight of 520.07 g/mol. Its IUPAC name is 5-chloro-N-(1-ethylsulfonylpiperidin-4-yl)-4-[6-[(3-fluorophenyl)methylimino]-3-methyl-2,3-dihydro-1H-pyridin-2-yl]pyridin-2-amine.

Molecular Properties

Compound Name5-chloro-N-(1-ethylsulfonylpiperidin-4-yl)-4-[6-[(3-fluorophenyl)methylimino]-3-methyl-2,3-dihydro-1H-pyridin-2-yl]pyridin-2-amine
PubChem CID137126605
Molecular FormulaC25H31ClFN5O2S
Molecular Weight520.07 g/mol
Exact Mass519.19
IUPAC Name5-chloro-N-(1-ethylsulfonylpiperidin-4-yl)-4-[6-[(3-fluorophenyl)methylimino]-3-methyl-2,3-dihydro-1H-pyridin-2-yl]pyridin-2-amine
SMILESCCS(=O)(=O)N1CCC(Nc2cc(C3N/C(=N/Cc4cccc(F)c4)C=CC3C)c(Cl)cn2)CC1
InChIInChI=1S/C25H31ClFN5O2S/c1-3-35(33,34)32-11-9-20(10-12-32)30-24-14-21(22(26)16-29-24)25-17(2)7-8-23(31-25)28-15-18-5-4-6-19(27)13-18/h4-8,13-14,16-17,20,25H,3,9-12,15H2,1-2H3,(H,28,31)(H,29,30)
InChIKeyBLIZFHLHRPFMLE-UHFFFAOYSA-N
XLogP4.54
TPSA86.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.07
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-Fluorobenzyl)-N-(2-Methylpropyl)-6-{[1-(Methylsulfonyl)piperidin-4-Yl]amino}pyridine-3-Sulfonamide
CID 86277915
N-[(1R)-2-[(5-chloro-6-methyl-2-pyridin-2-ylpyrimidin-4-yl)amino]-1-phenylethyl]-2-piperazin-1-ylethanesulfonamide
CID 68347135
1-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
CID 50906614
4-N-[5-chloro-4-[5-fluoro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-N-(2-methylsulfonylethyl)cyclohexane-1,4-diamine
CID 50907643
5'-chloro-N6-(3-fluorobenzyl)-N2'-((1R,3S)-3-((methylamino)methyl)cyclopentyl)-2,4'-bipyridine-2',6-diamine
CID 50907863
4-N-[5-chloro-4-[6-[(1,1-dioxothian-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine
CID 58127444
N2'-(trans-4-(aminomethyl)cyclohexyl)-5'-chloro-N6-(3-fluorobenzyl)-2,4'-bipyridine-2',6-diamine
CID 60142134
5'-chloro-N6-(3-fluorobenzyl)-N2'-(piperidin-4-yl)-2,4'-bipyridine-2',6-diamine
CID 60142135
5'-chloro-N2'-(1-(ethylsulfonyl)piperidin-4-yl)-N6-(3-fluoro benzyl)-2,4'-bipyridine-2',6-diamine
CID 66936847
5'-chloro-N6-(3-fluorobenzyl)-N2'-(trans-4-(2-(methylsulfonyl)ethylamino)cyclohexyl)-2,4'-bipyridine-2',6-diamine
CID 66936914
4-N-[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-methylcyclohexane-1,4-diamine
CID 66936924
5'-chloro-N6-(3-fluorobenzyl)-N2'-methyl-2,4'-bipyridine-2',6-diamine
CID 66937018

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(1-ethylsulfonylpiperidin-4-yl)-4-[6-[(3-fluorophenyl)methylimino]-3-methyl-2,3-dihydro-1H-pyridin-2-yl]pyridin-2-amine?
The IUPAC name of 5-chloro-N-(1-ethylsulfonylpiperidin-4-yl)-4-[6-[(3-fluorophenyl)methylimino]-3-methyl-2,3-dihydro-1H-pyridin-2-yl]pyridin-2-amine (CID 137126605) is 5-chloro-N-(1-ethylsulfonylpiperidin-4-yl)-4-[6-[(3-fluorophenyl)methylimino]-3-methyl-2,3-dihydro-1H-pyridin-2-yl]pyridin-2-amine.
What is the SMILES notation for 5-chloro-N-(1-ethylsulfonylpiperidin-4-yl)-4-[6-[(3-fluorophenyl)methylimino]-3-methyl-2,3-dihydro-1H-pyridin-2-yl]pyridin-2-amine?
The canonical SMILES for 5-chloro-N-(1-ethylsulfonylpiperidin-4-yl)-4-[6-[(3-fluorophenyl)methylimino]-3-methyl-2,3-dihydro-1H-pyridin-2-yl]pyridin-2-amine is CCS(=O)(=O)N1CCC(Nc2cc(C3N/C(=N/Cc4cccc(F)c4)C=CC3C)c(Cl)cn2)CC1.
What is the InChIKey of 5-chloro-N-(1-ethylsulfonylpiperidin-4-yl)-4-[6-[(3-fluorophenyl)methylimino]-3-methyl-2,3-dihydro-1H-pyridin-2-yl]pyridin-2-amine?
The InChIKey is BLIZFHLHRPFMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClFN5O2S/c1-3-35(33,34)32-11-9-20(10-12-32)30-24-14-21(22(26)16-29-24)25-17(2)7-8-23(31-25)28-15-18-5-4-6-19(27)13-18/h4-8,13-14,16-17,20,25H,3,9-12,15H2,1-2H3,(H,28,31)(H,29,30).
What are the key properties of 5-chloro-N-(1-ethylsulfonylpiperidin-4-yl)-4-[6-[(3-fluorophenyl)methylimino]-3-methyl-2,3-dihydro-1H-pyridin-2-yl]pyridin-2-amine?
5-chloro-N-(1-ethylsulfonylpiperidin-4-yl)-4-[6-[(3-fluorophenyl)methylimino]-3-methyl-2,3-dihydro-1H-pyridin-2-yl]pyridin-2-amine has a molecular weight of 520.07 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(1-ethylsulfonylpiperidin-4-yl)-4-[6-[(3-fluorophenyl)methylimino]-3-methyl-2,3-dihydro-1H-pyridin-2-yl]pyridin-2-amine is sourced from PubChem (CID 137126605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).