1-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]-2,2,2-trifluoroethanol

C24H24ClF3N6OS — CID 154662904

About 1-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]-2,2,2-trifluoroethanol

1-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]-2,2,2-trifluoroethanol (PubChem CID 154662904) has the molecular formula C24H24ClF3N6OS and a molecular weight of 537.01 g/mol. Its IUPAC name is 1-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]-2,2,2-trifluoroethanol.

Molecular Properties

• Compound Name: 1-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]-2,2,2-trifluoroethanol
• PubChem CID: 154662904
• Molecular Formula: C24H24ClF3N6OS
• Molecular Weight: 537.01 g/mol
• Exact Mass: 536.14
• IUPAC Name: 1-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]-2,2,2-trifluoroethanol
• SMILES: Nc1nccc(Sc2cnc(N3CCC4(CC3)Cc3ccccc3[C@H]4N)c(C(O)C(F)(F)F)n2)c1Cl
• InChI: InChI=1S/C24H24ClF3N6OS/c25-17-15(5-8-31-21(17)30)36-16-12-32-22(18(33-16)20(35)24(26,27)28)34-9-6-23(7-10-34)11-13-3-1-2-4-14(13)19(23)29/h1-5,8,12,19-20,35H,6-7,9-11,29H2,(H2,30,31)/t19-,20?/m1/s1
• InChIKey: NSRPMTSSAGINFG-FIWHBWSRSA-N
• XLogP: 4.70
• TPSA: 114.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.01
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]-2,2,2-trifluoroethanol?

The IUPAC name of 1-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]-2,2,2-trifluoroethanol (CID 154662904) is 1-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]-2,2,2-trifluoroethanol.

What is the SMILES notation for 1-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]-2,2,2-trifluoroethanol?

The canonical SMILES for 1-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]-2,2,2-trifluoroethanol is Nc1nccc(Sc2cnc(N3CCC4(CC3)Cc3ccccc3[C@H]4N)c(C(O)C(F)(F)F)n2)c1Cl.

What is the InChIKey of 1-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]-2,2,2-trifluoroethanol?

The InChIKey is NSRPMTSSAGINFG-FIWHBWSRSA-N. The full InChI is InChI=1S/C24H24ClF3N6OS/c25-17-15(5-8-31-21(17)30)36-16-12-32-22(18(33-16)20(35)24(26,27)28)34-9-6-23(7-10-34)11-13-3-1-2-4-14(13)19(23)29/h1-5,8,12,19-20,35H,6-7,9-11,29H2,(H2,30,31)/t19-,20?/m1/s1.

What are the key properties of 1-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]-2,2,2-trifluoroethanol?

1-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]-2,2,2-trifluoroethanol has a molecular weight of 537.01 g/mol, XLogP of 4.70, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]-2,2,2-trifluoroethanol is sourced from PubChem (CID 154662904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).