[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethylsulfanyl]-3-pyridinyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone

C24H22Cl2FN3O2S — CID 77137907

IUPAC[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethylsulfanyl]-3-pyridinyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
SMILESCC(Sc1cc(-c2ccc(C(=O)N3CCC(O)C3)cc2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C24H22Cl2FN3O2S/c1-13(21-18(25)6-7-19(27)22(21)26)33-20-10-16(11-29-23(20)28)14-2-4-15(5-3-14)24(32)30-9-8-17(31)12-30/h2-7,10-11,13,17,31H,8-9,12H2,1H3,(H2,28,29)
InChIKeyXVKFYWWBOAXONF-UHFFFAOYSA-N
MW506.43 g/mol
LogP5.84
Rot. Bonds5

About [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethylsulfanyl]-3-pyridinyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone

[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethylsulfanyl]-3-pyridinyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone (PubChem CID 77137907) has the molecular formula C24H22Cl2FN3O2S and a molecular weight of 506.43 g/mol. Its IUPAC name is [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethylsulfanyl]-3-pyridinyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethylsulfanyl]-3-pyridinyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
PubChem CID77137907
Molecular FormulaC24H22Cl2FN3O2S
Molecular Weight506.43 g/mol
Exact Mass505.08
IUPAC Name[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethylsulfanyl]-3-pyridinyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
SMILESCC(Sc1cc(-c2ccc(C(=O)N3CCC(O)C3)cc2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C24H22Cl2FN3O2S/c1-13(21-18(25)6-7-19(27)22(21)26)33-20-10-16(11-29-23(20)28)14-2-4-15(5-3-14)24(32)30-9-8-17(31)12-30/h2-7,10-11,13,17,31H,8-9,12H2,1H3,(H2,28,29)
InChIKeyXVKFYWWBOAXONF-UHFFFAOYSA-N
XLogP5.84
TPSA79.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.43
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethylsulfanyl]-3-pyridinyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone?
The IUPAC name of [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethylsulfanyl]-3-pyridinyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone (CID 77137907) is [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethylsulfanyl]-3-pyridinyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone.
What is the SMILES notation for [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethylsulfanyl]-3-pyridinyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone?
The canonical SMILES for [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethylsulfanyl]-3-pyridinyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone is CC(Sc1cc(-c2ccc(C(=O)N3CCC(O)C3)cc2)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethylsulfanyl]-3-pyridinyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone?
The InChIKey is XVKFYWWBOAXONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2FN3O2S/c1-13(21-18(25)6-7-19(27)22(21)26)33-20-10-16(11-29-23(20)28)14-2-4-15(5-3-14)24(32)30-9-8-17(31)12-30/h2-7,10-11,13,17,31H,8-9,12H2,1H3,(H2,28,29).
What are the key properties of [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethylsulfanyl]-3-pyridinyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone?
[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethylsulfanyl]-3-pyridinyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone has a molecular weight of 506.43 g/mol, XLogP of 5.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethylsulfanyl]-3-pyridinyl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone is sourced from PubChem (CID 77137907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).