(1S)-1'-[5-[(3,5-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-5,6,7-trifluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-amine

C22H18Cl2F3N5S — CID 162501153

About (1S)-1'-[5-[(3,5-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-5,6,7-trifluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-amine

(1S)-1'-[5-[(3,5-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-5,6,7-trifluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-amine (PubChem CID 162501153) has the molecular formula C22H18Cl2F3N5S and a molecular weight of 512.39 g/mol. Its IUPAC name is (1S)-1'-[5-[(3,5-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-5,6,7-trifluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-amine.

Molecular Properties

• Compound Name: (1S)-1'-[5-[(3,5-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-5,6,7-trifluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
• PubChem CID: 162501153
• Molecular Formula: C22H18Cl2F3N5S
• Molecular Weight: 512.39 g/mol
• Exact Mass: 511.06
• IUPAC Name: (1S)-1'-[5-[(3,5-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-5,6,7-trifluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
• SMILES: N[C@@H]1c2c(cc(F)c(F)c2F)CC12CCN(c1cnc(Sc3c(Cl)cncc3Cl)cn1)CC2
• InChI: InChI=1S/C22H18Cl2F3N5S/c23-12-7-29-8-13(24)20(12)33-16-10-30-15(9-31-16)32-3-1-22(2-4-32)6-11-5-14(25)18(26)19(27)17(11)21(22)28/h5,7-10,21H,1-4,6,28H2/t21-/m1/s1
• InChIKey: QUSAWXMISOWVSV-OAQYLSRUSA-N
• XLogP: 5.59
• TPSA: 67.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.39
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S)-1'-[5-[(3,5-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-5,6,7-trifluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-amine?

The IUPAC name of (1S)-1'-[5-[(3,5-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-5,6,7-trifluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-amine (CID 162501153) is (1S)-1'-[5-[(3,5-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-5,6,7-trifluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-amine.

What is the SMILES notation for (1S)-1'-[5-[(3,5-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-5,6,7-trifluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-amine?

The canonical SMILES for (1S)-1'-[5-[(3,5-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-5,6,7-trifluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-amine is N[C@@H]1c2c(cc(F)c(F)c2F)CC12CCN(c1cnc(Sc3c(Cl)cncc3Cl)cn1)CC2.

What is the InChIKey of (1S)-1'-[5-[(3,5-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-5,6,7-trifluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-amine?

The InChIKey is QUSAWXMISOWVSV-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H18Cl2F3N5S/c23-12-7-29-8-13(24)20(12)33-16-10-30-15(9-31-16)32-3-1-22(2-4-32)6-11-5-14(25)18(26)19(27)17(11)21(22)28/h5,7-10,21H,1-4,6,28H2/t21-/m1/s1.

What are the key properties of (1S)-1'-[5-[(3,5-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-5,6,7-trifluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-amine?

(1S)-1'-[5-[(3,5-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-5,6,7-trifluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-amine has a molecular weight of 512.39 g/mol, XLogP of 5.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1'-[5-[(3,5-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-5,6,7-trifluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-amine is sourced from PubChem (CID 162501153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).