5-amino-3-[(4S)-4-amino-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazine-2-carbonitrile

C21H18ClF3N8S2 — CID 166885378

About 5-amino-3-[(4S)-4-amino-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazine-2-carbonitrile

5-amino-3-[(4S)-4-amino-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazine-2-carbonitrile (PubChem CID 166885378) has the molecular formula C21H18ClF3N8S2 and a molecular weight of 539.01 g/mol. Its IUPAC name is 5-amino-3-[(4S)-4-amino-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-amino-3-[(4S)-4-amino-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazine-2-carbonitrile
• PubChem CID: 166885378
• Molecular Formula: C21H18ClF3N8S2
• Molecular Weight: 539.01 g/mol
• Exact Mass: 538.07
• IUPAC Name: 5-amino-3-[(4S)-4-amino-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazine-2-carbonitrile
• SMILES: N#Cc1nc(Sc2cccnc2C(F)(F)F)c(N)nc1N1CCC2(CC1)Cc1sc(Cl)nc1[C@H]2N
• InChI: InChI=1S/C21H18ClF3N8S2/c22-19-31-13-12(35-19)8-20(14(13)27)3-6-33(7-4-20)17-10(9-26)30-18(16(28)32-17)34-11-2-1-5-29-15(11)21(23,24)25/h1-2,5,14H,3-4,6-8,27H2,(H2,28,32)/t14-/m1/s1
• InChIKey: JMHXKYXCOGWVAQ-CQSZACIVSA-N
• XLogP: 4.45
• TPSA: 130.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.01
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(4S)-4-amino-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazine-2-carbonitrile?

The IUPAC name of 5-amino-3-[(4S)-4-amino-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazine-2-carbonitrile (CID 166885378) is 5-amino-3-[(4S)-4-amino-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazine-2-carbonitrile.

What is the SMILES notation for 5-amino-3-[(4S)-4-amino-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazine-2-carbonitrile?

The canonical SMILES for 5-amino-3-[(4S)-4-amino-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazine-2-carbonitrile is N#Cc1nc(Sc2cccnc2C(F)(F)F)c(N)nc1N1CCC2(CC1)Cc1sc(Cl)nc1[C@H]2N.

What is the InChIKey of 5-amino-3-[(4S)-4-amino-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazine-2-carbonitrile?

The InChIKey is JMHXKYXCOGWVAQ-CQSZACIVSA-N. The full InChI is InChI=1S/C21H18ClF3N8S2/c22-19-31-13-12(35-19)8-20(14(13)27)3-6-33(7-4-20)17-10(9-26)30-18(16(28)32-17)34-11-2-1-5-29-15(11)21(23,24)25/h1-2,5,14H,3-4,6-8,27H2,(H2,28,32)/t14-/m1/s1.

What are the key properties of 5-amino-3-[(4S)-4-amino-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazine-2-carbonitrile?

5-amino-3-[(4S)-4-amino-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazine-2-carbonitrile has a molecular weight of 539.01 g/mol, XLogP of 4.45, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-[(4S)-4-amino-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]-6-[[2-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrazine-2-carbonitrile is sourced from PubChem (CID 166885378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).