(3R)-1'-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-3-amine

C21H18Cl2FN5OS — CID 155774242

IUPAC(3R)-1'-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-3-amine
SMILESN[C@@H]1c2cccc(F)c2OC12CCN(c1cnc(Sc3ccnc(Cl)c3Cl)cn1)CC2
InChIInChI=1S/C21H18Cl2FN5OS/c22-17-14(4-7-26-20(17)23)31-16-11-27-15(10-28-16)29-8-5-21(6-9-29)19(25)12-2-1-3-13(24)18(12)30-21/h1-4,7,10-11,19H,5-6,8-9,25H2/t19-/m1/s1
InChIKeyFKAMOFMYIARKLY-LJQANCHMSA-N
MW478.38 g/mol
LogP4.90
Rot. Bonds3

About (3R)-1'-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-3-amine

(3R)-1'-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-3-amine (PubChem CID 155774242) has the molecular formula C21H18Cl2FN5OS and a molecular weight of 478.38 g/mol. Its IUPAC name is (3R)-1'-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-3-amine.

Molecular Properties

Compound Name(3R)-1'-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-3-amine
PubChem CID155774242
Molecular FormulaC21H18Cl2FN5OS
Molecular Weight478.38 g/mol
Exact Mass477.06
IUPAC Name(3R)-1'-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-3-amine
SMILESN[C@@H]1c2cccc(F)c2OC12CCN(c1cnc(Sc3ccnc(Cl)c3Cl)cn1)CC2
InChIInChI=1S/C21H18Cl2FN5OS/c22-17-14(4-7-26-20(17)23)31-16-11-27-15(10-28-16)29-8-5-21(6-9-29)19(25)12-2-1-3-13(24)18(12)30-21/h1-4,7,10-11,19H,5-6,8-9,25H2/t19-/m1/s1
InChIKeyFKAMOFMYIARKLY-LJQANCHMSA-N
XLogP4.90
TPSA77.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.38
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-1'-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-3-amine?
The IUPAC name of (3R)-1'-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-3-amine (CID 155774242) is (3R)-1'-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-3-amine.
What is the SMILES notation for (3R)-1'-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-3-amine?
The canonical SMILES for (3R)-1'-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-3-amine is N[C@@H]1c2cccc(F)c2OC12CCN(c1cnc(Sc3ccnc(Cl)c3Cl)cn1)CC2.
What is the InChIKey of (3R)-1'-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-3-amine?
The InChIKey is FKAMOFMYIARKLY-LJQANCHMSA-N. The full InChI is InChI=1S/C21H18Cl2FN5OS/c22-17-14(4-7-26-20(17)23)31-16-11-27-15(10-28-16)29-8-5-21(6-9-29)19(25)12-2-1-3-13(24)18(12)30-21/h1-4,7,10-11,19H,5-6,8-9,25H2/t19-/m1/s1.
What are the key properties of (3R)-1'-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-3-amine?
(3R)-1'-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-3-amine has a molecular weight of 478.38 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1'-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-3-amine is sourced from PubChem (CID 155774242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).