5-amino-6-[[3-chloro-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-3-[4-(methylamino)-8-azaspiro[4.5]decan-8-yl]pyrazine-2-carboxamide

C21H25ClF3N7OS — CID 123827668

About 5-amino-6-[[3-chloro-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-3-[4-(methylamino)-8-azaspiro[4.5]decan-8-yl]pyrazine-2-carboxamide

5-amino-6-[[3-chloro-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-3-[4-(methylamino)-8-azaspiro[4.5]decan-8-yl]pyrazine-2-carboxamide (PubChem CID 123827668) has the molecular formula C21H25ClF3N7OS and a molecular weight of 515.99 g/mol. Its IUPAC name is 5-amino-6-[[3-chloro-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-3-[4-(methylamino)-8-azaspiro[4.5]decan-8-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 5-amino-6-[[3-chloro-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-3-[4-(methylamino)-8-azaspiro[4.5]decan-8-yl]pyrazine-2-carboxamide
• PubChem CID: 123827668
• Molecular Formula: C21H25ClF3N7OS
• Molecular Weight: 515.99 g/mol
• Exact Mass: 515.15
• IUPAC Name: 5-amino-6-[[3-chloro-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-3-[4-(methylamino)-8-azaspiro[4.5]decan-8-yl]pyrazine-2-carboxamide
• SMILES: CNC1CCCC12CCN(c1nc(N)c(Sc3ccnc(C(F)(F)F)c3Cl)nc1C(N)=O)CC2
• InChI: InChI=1S/C21H25ClF3N7OS/c1-28-12-3-2-5-20(12)6-9-32(10-7-20)18-14(17(27)33)30-19(16(26)31-18)34-11-4-8-29-15(13(11)22)21(23,24)25/h4,8,12,28H,2-3,5-7,9-10H2,1H3,(H2,26,31)(H2,27,33)
• InChIKey: ADSVQXLABZRJSU-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 123.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.99
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-amino-6-[[3-chloro-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-3-[4-(methylamino)-8-azaspiro[4.5]decan-8-yl]pyrazine-2-carboxamide?

The IUPAC name of 5-amino-6-[[3-chloro-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-3-[4-(methylamino)-8-azaspiro[4.5]decan-8-yl]pyrazine-2-carboxamide (CID 123827668) is 5-amino-6-[[3-chloro-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-3-[4-(methylamino)-8-azaspiro[4.5]decan-8-yl]pyrazine-2-carboxamide.

What is the SMILES notation for 5-amino-6-[[3-chloro-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-3-[4-(methylamino)-8-azaspiro[4.5]decan-8-yl]pyrazine-2-carboxamide?

The canonical SMILES for 5-amino-6-[[3-chloro-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-3-[4-(methylamino)-8-azaspiro[4.5]decan-8-yl]pyrazine-2-carboxamide is CNC1CCCC12CCN(c1nc(N)c(Sc3ccnc(C(F)(F)F)c3Cl)nc1C(N)=O)CC2.

What is the InChIKey of 5-amino-6-[[3-chloro-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-3-[4-(methylamino)-8-azaspiro[4.5]decan-8-yl]pyrazine-2-carboxamide?

The InChIKey is ADSVQXLABZRJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClF3N7OS/c1-28-12-3-2-5-20(12)6-9-32(10-7-20)18-14(17(27)33)30-19(16(26)31-18)34-11-4-8-29-15(13(11)22)21(23,24)25/h4,8,12,28H,2-3,5-7,9-10H2,1H3,(H2,26,31)(H2,27,33).

What are the key properties of 5-amino-6-[[3-chloro-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-3-[4-(methylamino)-8-azaspiro[4.5]decan-8-yl]pyrazine-2-carboxamide?

5-amino-6-[[3-chloro-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-3-[4-(methylamino)-8-azaspiro[4.5]decan-8-yl]pyrazine-2-carboxamide has a molecular weight of 515.99 g/mol, XLogP of 3.73, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-6-[[3-chloro-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]-3-[4-(methylamino)-8-azaspiro[4.5]decan-8-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 123827668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).