4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]sulfanyl-3-pyridinyl]-1-[2-(dimethylamino)ethyl]pyridin-2-one

C22H23Cl2FN4OS — CID 155533680

IUPAC4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]sulfanyl-3-pyridinyl]-1-[2-(dimethylamino)ethyl]pyridin-2-one
SMILESC[C@@H](Sc1cc(-c2ccn(CCN(C)C)c(=O)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C22H23Cl2FN4OS/c1-13(20-16(23)4-5-17(25)21(20)24)31-18-10-15(12-27-22(18)26)14-6-7-29(19(30)11-14)9-8-28(2)3/h4-7,10-13H,8-9H2,1-3H3,(H2,26,27)/t13-/m1/s1
InChIKeyHPPMWOLOSKODNK-CYBMUJFWSA-N
MW481.42 g/mol
LogP5.35
Rot. Bonds7

About 4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]sulfanyl-3-pyridinyl]-1-[2-(dimethylamino)ethyl]pyridin-2-one

4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]sulfanyl-3-pyridinyl]-1-[2-(dimethylamino)ethyl]pyridin-2-one (PubChem CID 155533680) has the molecular formula C22H23Cl2FN4OS and a molecular weight of 481.42 g/mol. Its IUPAC name is 4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]sulfanyl-3-pyridinyl]-1-[2-(dimethylamino)ethyl]pyridin-2-one.

Molecular Properties

Compound Name4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]sulfanyl-3-pyridinyl]-1-[2-(dimethylamino)ethyl]pyridin-2-one
PubChem CID155533680
Molecular FormulaC22H23Cl2FN4OS
Molecular Weight481.42 g/mol
Exact Mass480.10
IUPAC Name4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]sulfanyl-3-pyridinyl]-1-[2-(dimethylamino)ethyl]pyridin-2-one
SMILESC[C@@H](Sc1cc(-c2ccn(CCN(C)C)c(=O)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C22H23Cl2FN4OS/c1-13(20-16(23)4-5-17(25)21(20)24)31-18-10-15(12-27-22(18)26)14-6-7-29(19(30)11-14)9-8-28(2)3/h4-7,10-13H,8-9H2,1-3H3,(H2,26,27)/t13-/m1/s1
InChIKeyHPPMWOLOSKODNK-CYBMUJFWSA-N
XLogP5.35
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.42
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]sulfanyl-3-pyridinyl]-1-[2-(dimethylamino)ethyl]pyridin-2-one?
The IUPAC name of 4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]sulfanyl-3-pyridinyl]-1-[2-(dimethylamino)ethyl]pyridin-2-one (CID 155533680) is 4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]sulfanyl-3-pyridinyl]-1-[2-(dimethylamino)ethyl]pyridin-2-one.
What is the SMILES notation for 4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]sulfanyl-3-pyridinyl]-1-[2-(dimethylamino)ethyl]pyridin-2-one?
The canonical SMILES for 4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]sulfanyl-3-pyridinyl]-1-[2-(dimethylamino)ethyl]pyridin-2-one is C[C@@H](Sc1cc(-c2ccn(CCN(C)C)c(=O)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]sulfanyl-3-pyridinyl]-1-[2-(dimethylamino)ethyl]pyridin-2-one?
The InChIKey is HPPMWOLOSKODNK-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H23Cl2FN4OS/c1-13(20-16(23)4-5-17(25)21(20)24)31-18-10-15(12-27-22(18)26)14-6-7-29(19(30)11-14)9-8-28(2)3/h4-7,10-13H,8-9H2,1-3H3,(H2,26,27)/t13-/m1/s1.
What are the key properties of 4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]sulfanyl-3-pyridinyl]-1-[2-(dimethylamino)ethyl]pyridin-2-one?
4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]sulfanyl-3-pyridinyl]-1-[2-(dimethylamino)ethyl]pyridin-2-one has a molecular weight of 481.42 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]sulfanyl-3-pyridinyl]-1-[2-(dimethylamino)ethyl]pyridin-2-one is sourced from PubChem (CID 155533680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).