3-[1-(2-chloro-3,5-difluorophenyl)ethylsulfanyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine

C21H22ClF2N5S — CID 66549132

IUPAC3-[1-(2-chloro-3,5-difluorophenyl)ethylsulfanyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
SMILESCC(Sc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1cc(F)cc(F)c1Cl
InChIInChI=1S/C21H22ClF2N5S/c1-12(17-7-15(23)8-18(24)20(17)22)30-19-6-13(9-27-21(19)25)14-10-28-29(11-14)16-2-4-26-5-3-16/h6-12,16,26H,2-5H2,1H3,(H2,25,27)
InChIKeyCYLGTDILLPBWGQ-UHFFFAOYSA-N
MW449.96 g/mol
LogP5.24
Rot. Bonds5

About 3-[1-(2-chloro-3,5-difluorophenyl)ethylsulfanyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine

3-[1-(2-chloro-3,5-difluorophenyl)ethylsulfanyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine (PubChem CID 66549132) has the molecular formula C21H22ClF2N5S and a molecular weight of 449.96 g/mol. Its IUPAC name is 3-[1-(2-chloro-3,5-difluorophenyl)ethylsulfanyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine.

Molecular Properties

Compound Name3-[1-(2-chloro-3,5-difluorophenyl)ethylsulfanyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
PubChem CID66549132
Molecular FormulaC21H22ClF2N5S
Molecular Weight449.96 g/mol
Exact Mass449.13
IUPAC Name3-[1-(2-chloro-3,5-difluorophenyl)ethylsulfanyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
SMILESCC(Sc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1cc(F)cc(F)c1Cl
InChIInChI=1S/C21H22ClF2N5S/c1-12(17-7-15(23)8-18(24)20(17)22)30-19-6-13(9-27-21(19)25)14-10-28-29(11-14)16-2-4-26-5-3-16/h6-12,16,26H,2-5H2,1H3,(H2,25,27)
InChIKeyCYLGTDILLPBWGQ-UHFFFAOYSA-N
XLogP5.24
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.96
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-chloro-3,5-difluorophenyl)ethylsulfanyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine?
The IUPAC name of 3-[1-(2-chloro-3,5-difluorophenyl)ethylsulfanyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine (CID 66549132) is 3-[1-(2-chloro-3,5-difluorophenyl)ethylsulfanyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine.
What is the SMILES notation for 3-[1-(2-chloro-3,5-difluorophenyl)ethylsulfanyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine?
The canonical SMILES for 3-[1-(2-chloro-3,5-difluorophenyl)ethylsulfanyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine is CC(Sc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1cc(F)cc(F)c1Cl.
What is the InChIKey of 3-[1-(2-chloro-3,5-difluorophenyl)ethylsulfanyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine?
The InChIKey is CYLGTDILLPBWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF2N5S/c1-12(17-7-15(23)8-18(24)20(17)22)30-19-6-13(9-27-21(19)25)14-10-28-29(11-14)16-2-4-26-5-3-16/h6-12,16,26H,2-5H2,1H3,(H2,25,27).
What are the key properties of 3-[1-(2-chloro-3,5-difluorophenyl)ethylsulfanyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine?
3-[1-(2-chloro-3,5-difluorophenyl)ethylsulfanyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine has a molecular weight of 449.96 g/mol, XLogP of 5.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-chloro-3,5-difluorophenyl)ethylsulfanyl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine is sourced from PubChem (CID 66549132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).