5-(3-fluorophenyl)-N-[3-[2-[(1-methylpiperidin-4-yl)amino]ethylsulfonyl]phenyl]pyridin-2-amine

C25H29FN4O2S — CID 44527163

IUPAC5-(3-fluorophenyl)-N-[3-[2-[(1-methylpiperidin-4-yl)amino]ethylsulfonyl]phenyl]pyridin-2-amine
SMILESCN1CCC(NCCS(=O)(=O)c2cccc(Nc3ccc(-c4cccc(F)c4)cn3)c2)CC1
InChIInChI=1S/C25H29FN4O2S/c1-30-13-10-22(11-14-30)27-12-15-33(31,32)24-7-3-6-23(17-24)29-25-9-8-20(18-28-25)19-4-2-5-21(26)16-19/h2-9,16-18,22,27H,10-15H2,1H3,(H,28,29)
InChIKeyPJUMMEJKRANYQY-UHFFFAOYSA-N
MW468.60 g/mol
LogP4.09
Rot. Bonds8

About 5-(3-fluorophenyl)-N-[3-[2-[(1-methylpiperidin-4-yl)amino]ethylsulfonyl]phenyl]pyridin-2-amine

5-(3-fluorophenyl)-N-[3-[2-[(1-methylpiperidin-4-yl)amino]ethylsulfonyl]phenyl]pyridin-2-amine (PubChem CID 44527163) has the molecular formula C25H29FN4O2S and a molecular weight of 468.60 g/mol. Its IUPAC name is 5-(3-fluorophenyl)-N-[3-[2-[(1-methylpiperidin-4-yl)amino]ethylsulfonyl]phenyl]pyridin-2-amine.

Molecular Properties

Compound Name5-(3-fluorophenyl)-N-[3-[2-[(1-methylpiperidin-4-yl)amino]ethylsulfonyl]phenyl]pyridin-2-amine
PubChem CID44527163
Molecular FormulaC25H29FN4O2S
Molecular Weight468.60 g/mol
Exact Mass468.20
IUPAC Name5-(3-fluorophenyl)-N-[3-[2-[(1-methylpiperidin-4-yl)amino]ethylsulfonyl]phenyl]pyridin-2-amine
SMILESCN1CCC(NCCS(=O)(=O)c2cccc(Nc3ccc(-c4cccc(F)c4)cn3)c2)CC1
InChIInChI=1S/C25H29FN4O2S/c1-30-13-10-22(11-14-30)27-12-15-33(31,32)24-7-3-6-23(17-24)29-25-9-8-20(18-28-25)19-4-2-5-21(26)16-19/h2-9,16-18,22,27H,10-15H2,1H3,(H,28,29)
InChIKeyPJUMMEJKRANYQY-UHFFFAOYSA-N
XLogP4.09
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3-fluorophenyl)-N-[3-[2-[(1-methylpiperidin-4-yl)amino]ethylsulfonyl]phenyl]pyridin-2-amine?
The IUPAC name of 5-(3-fluorophenyl)-N-[3-[2-[(1-methylpiperidin-4-yl)amino]ethylsulfonyl]phenyl]pyridin-2-amine (CID 44527163) is 5-(3-fluorophenyl)-N-[3-[2-[(1-methylpiperidin-4-yl)amino]ethylsulfonyl]phenyl]pyridin-2-amine.
What is the SMILES notation for 5-(3-fluorophenyl)-N-[3-[2-[(1-methylpiperidin-4-yl)amino]ethylsulfonyl]phenyl]pyridin-2-amine?
The canonical SMILES for 5-(3-fluorophenyl)-N-[3-[2-[(1-methylpiperidin-4-yl)amino]ethylsulfonyl]phenyl]pyridin-2-amine is CN1CCC(NCCS(=O)(=O)c2cccc(Nc3ccc(-c4cccc(F)c4)cn3)c2)CC1.
What is the InChIKey of 5-(3-fluorophenyl)-N-[3-[2-[(1-methylpiperidin-4-yl)amino]ethylsulfonyl]phenyl]pyridin-2-amine?
The InChIKey is PJUMMEJKRANYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O2S/c1-30-13-10-22(11-14-30)27-12-15-33(31,32)24-7-3-6-23(17-24)29-25-9-8-20(18-28-25)19-4-2-5-21(26)16-19/h2-9,16-18,22,27H,10-15H2,1H3,(H,28,29).
What are the key properties of 5-(3-fluorophenyl)-N-[3-[2-[(1-methylpiperidin-4-yl)amino]ethylsulfonyl]phenyl]pyridin-2-amine?
5-(3-fluorophenyl)-N-[3-[2-[(1-methylpiperidin-4-yl)amino]ethylsulfonyl]phenyl]pyridin-2-amine has a molecular weight of 468.60 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluorophenyl)-N-[3-[2-[(1-methylpiperidin-4-yl)amino]ethylsulfonyl]phenyl]pyridin-2-amine is sourced from PubChem (CID 44527163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).