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

C24H27ClFN5O2S — CID 66936847

IUPAC5-chloro-N-(1-ethylsulfonylpiperidin-4-yl)-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]pyridin-2-amine
SMILESCCS(=O)(=O)N1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C24H27ClFN5O2S/c1-2-34(32,33)31-11-9-19(10-12-31)29-24-14-20(21(25)16-28-24)22-7-4-8-23(30-22)27-15-17-5-3-6-18(26)13-17/h3-8,13-14,16,19H,2,9-12,15H2,1H3,(H,27,30)(H,28,29)
InChIKeyTZNKIGIHGJZECV-UHFFFAOYSA-N
MW504.03 g/mol
LogP4.77
Rot. Bonds8

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

5-chloro-N-(1-ethylsulfonylpiperidin-4-yl)-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]pyridin-2-amine (PubChem CID 66936847) has the molecular formula C24H27ClFN5O2S and a molecular weight of 504.03 g/mol. Its IUPAC name is 5-chloro-N-(1-ethylsulfonylpiperidin-4-yl)-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]pyridin-2-amine.

Molecular Properties

Compound Name5-chloro-N-(1-ethylsulfonylpiperidin-4-yl)-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]pyridin-2-amine
PubChem CID66936847
Molecular FormulaC24H27ClFN5O2S
Molecular Weight504.03 g/mol
Exact Mass503.16
IUPAC Name5-chloro-N-(1-ethylsulfonylpiperidin-4-yl)-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]pyridin-2-amine
SMILESCCS(=O)(=O)N1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C24H27ClFN5O2S/c1-2-34(32,33)31-11-9-19(10-12-31)29-24-14-20(21(25)16-28-24)22-7-4-8-23(30-22)27-15-17-5-3-6-18(26)13-17/h3-8,13-14,16,19H,2,9-12,15H2,1H3,(H,27,30)(H,28,29)
InChIKeyTZNKIGIHGJZECV-UHFFFAOYSA-N
XLogP4.77
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.03
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(1-ethylsulfonylpiperidin-4-yl)-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]pyridin-2-amine?
The IUPAC name of 5-chloro-N-(1-ethylsulfonylpiperidin-4-yl)-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]pyridin-2-amine (CID 66936847) is 5-chloro-N-(1-ethylsulfonylpiperidin-4-yl)-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]pyridin-2-amine.
What is the SMILES notation for 5-chloro-N-(1-ethylsulfonylpiperidin-4-yl)-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]pyridin-2-amine?
The canonical SMILES for 5-chloro-N-(1-ethylsulfonylpiperidin-4-yl)-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]pyridin-2-amine is CCS(=O)(=O)N1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1.
What is the InChIKey of 5-chloro-N-(1-ethylsulfonylpiperidin-4-yl)-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]pyridin-2-amine?
The InChIKey is TZNKIGIHGJZECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClFN5O2S/c1-2-34(32,33)31-11-9-19(10-12-31)29-24-14-20(21(25)16-28-24)22-7-4-8-23(30-22)27-15-17-5-3-6-18(26)13-17/h3-8,13-14,16,19H,2,9-12,15H2,1H3,(H,27,30)(H,28,29).
What are the key properties of 5-chloro-N-(1-ethylsulfonylpiperidin-4-yl)-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]pyridin-2-amine?
5-chloro-N-(1-ethylsulfonylpiperidin-4-yl)-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]pyridin-2-amine has a molecular weight of 504.03 g/mol, XLogP of 4.77, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(1-ethylsulfonylpiperidin-4-yl)-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]pyridin-2-amine is sourced from PubChem (CID 66936847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).