N-[3-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]ethylsulfonyl]phenyl]-5-(3-fluorophenyl)pyridin-2-amine

C28H35FN4O2S — CID 44527168

IUPACN-[3-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]ethylsulfonyl]phenyl]-5-(3-fluorophenyl)pyridin-2-amine
SMILESCN(C)CCC1CCN(CCS(=O)(=O)c2cccc(Nc3ccc(-c4cccc(F)c4)cn3)c2)CC1
InChIInChI=1S/C28H35FN4O2S/c1-32(2)14-11-22-12-15-33(16-13-22)17-18-36(34,35)27-8-4-7-26(20-27)31-28-10-9-24(21-30-28)23-5-3-6-25(29)19-23/h3-10,19-22H,11-18H2,1-2H3,(H,30,31)
InChIKeyXDVPZVUMZAKKFV-UHFFFAOYSA-N
MW510.68 g/mol
LogP5.07
Rot. Bonds10

About N-[3-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]ethylsulfonyl]phenyl]-5-(3-fluorophenyl)pyridin-2-amine

N-[3-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]ethylsulfonyl]phenyl]-5-(3-fluorophenyl)pyridin-2-amine (PubChem CID 44527168) has the molecular formula C28H35FN4O2S and a molecular weight of 510.68 g/mol. Its IUPAC name is N-[3-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]ethylsulfonyl]phenyl]-5-(3-fluorophenyl)pyridin-2-amine.

Molecular Properties

Compound NameN-[3-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]ethylsulfonyl]phenyl]-5-(3-fluorophenyl)pyridin-2-amine
PubChem CID44527168
Molecular FormulaC28H35FN4O2S
Molecular Weight510.68 g/mol
Exact Mass510.25
IUPAC NameN-[3-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]ethylsulfonyl]phenyl]-5-(3-fluorophenyl)pyridin-2-amine
SMILESCN(C)CCC1CCN(CCS(=O)(=O)c2cccc(Nc3ccc(-c4cccc(F)c4)cn3)c2)CC1
InChIInChI=1S/C28H35FN4O2S/c1-32(2)14-11-22-12-15-33(16-13-22)17-18-36(34,35)27-8-4-7-26(20-27)31-28-10-9-24(21-30-28)23-5-3-6-25(29)19-23/h3-10,19-22H,11-18H2,1-2H3,(H,30,31)
InChIKeyXDVPZVUMZAKKFV-UHFFFAOYSA-N
XLogP5.07
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.68
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]ethylsulfonyl]phenyl]-5-(3-fluorophenyl)pyridin-2-amine?
The IUPAC name of N-[3-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]ethylsulfonyl]phenyl]-5-(3-fluorophenyl)pyridin-2-amine (CID 44527168) is N-[3-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]ethylsulfonyl]phenyl]-5-(3-fluorophenyl)pyridin-2-amine.
What is the SMILES notation for N-[3-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]ethylsulfonyl]phenyl]-5-(3-fluorophenyl)pyridin-2-amine?
The canonical SMILES for N-[3-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]ethylsulfonyl]phenyl]-5-(3-fluorophenyl)pyridin-2-amine is CN(C)CCC1CCN(CCS(=O)(=O)c2cccc(Nc3ccc(-c4cccc(F)c4)cn3)c2)CC1.
What is the InChIKey of N-[3-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]ethylsulfonyl]phenyl]-5-(3-fluorophenyl)pyridin-2-amine?
The InChIKey is XDVPZVUMZAKKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN4O2S/c1-32(2)14-11-22-12-15-33(16-13-22)17-18-36(34,35)27-8-4-7-26(20-27)31-28-10-9-24(21-30-28)23-5-3-6-25(29)19-23/h3-10,19-22H,11-18H2,1-2H3,(H,30,31).
What are the key properties of N-[3-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]ethylsulfonyl]phenyl]-5-(3-fluorophenyl)pyridin-2-amine?
N-[3-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]ethylsulfonyl]phenyl]-5-(3-fluorophenyl)pyridin-2-amine has a molecular weight of 510.68 g/mol, XLogP of 5.07, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]ethylsulfonyl]phenyl]-5-(3-fluorophenyl)pyridin-2-amine is sourced from PubChem (CID 44527168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).