(2S)-1,5-dimethyl-2-propan-2-yl-7-[2-[1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazol-3-yl]ethyl]-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane

C24H29F3N6OS — CID 158179661

About (2S)-1,5-dimethyl-2-propan-2-yl-7-[2-[1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazol-3-yl]ethyl]-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane

(2S)-1,5-dimethyl-2-propan-2-yl-7-[2-[1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazol-3-yl]ethyl]-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane (PubChem CID 158179661) has the molecular formula C24H29F3N6OS and a molecular weight of 506.60 g/mol. Its IUPAC name is (2S)-1,5-dimethyl-2-propan-2-yl-7-[2-[1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazol-3-yl]ethyl]-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane.

Molecular Properties

• Compound Name: (2S)-1,5-dimethyl-2-propan-2-yl-7-[2-[1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazol-3-yl]ethyl]-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane
• PubChem CID: 158179661
• Molecular Formula: C24H29F3N6OS
• Molecular Weight: 506.60 g/mol
• Exact Mass: 506.21
• IUPAC Name: (2S)-1,5-dimethyl-2-propan-2-yl-7-[2-[1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazol-3-yl]ethyl]-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane
• SMILES: Cc1nc(CCc2ccn(Cc3ccc(C(F)(F)F)cn3)n2)cc2c1NC(=O)[C@H](C(C)C)N2C.S
• InChI: InChI=1S/C24H27F3N6O.H2S/c1-14(2)22-23(34)30-21-15(3)29-18(11-20(21)32(22)4)8-7-17-9-10-33(31-17)13-19-6-5-16(12-28-19)24(25,26)27;/h5-6,9-12,14,22H,7-8,13H2,1-4H3,(H,30,34);1H2/t22-;/m0./s1
• InChIKey: FYKRSQACCHICGI-FTBISJDPSA-N
• XLogP: 4.36
• TPSA: 75.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.60
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-1,5-dimethyl-2-propan-2-yl-7-[2-[1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazol-3-yl]ethyl]-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane?

The IUPAC name of (2S)-1,5-dimethyl-2-propan-2-yl-7-[2-[1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazol-3-yl]ethyl]-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane (CID 158179661) is (2S)-1,5-dimethyl-2-propan-2-yl-7-[2-[1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazol-3-yl]ethyl]-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane.

What is the SMILES notation for (2S)-1,5-dimethyl-2-propan-2-yl-7-[2-[1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazol-3-yl]ethyl]-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane?

The canonical SMILES for (2S)-1,5-dimethyl-2-propan-2-yl-7-[2-[1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazol-3-yl]ethyl]-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane is Cc1nc(CCc2ccn(Cc3ccc(C(F)(F)F)cn3)n2)cc2c1NC(=O)[C@H](C(C)C)N2C.S.

What is the InChIKey of (2S)-1,5-dimethyl-2-propan-2-yl-7-[2-[1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazol-3-yl]ethyl]-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane?

The InChIKey is FYKRSQACCHICGI-FTBISJDPSA-N. The full InChI is InChI=1S/C24H27F3N6O.H2S/c1-14(2)22-23(34)30-21-15(3)29-18(11-20(21)32(22)4)8-7-17-9-10-33(31-17)13-19-6-5-16(12-28-19)24(25,26)27;/h5-6,9-12,14,22H,7-8,13H2,1-4H3,(H,30,34);1H2/t22-;/m0./s1.

What are the key properties of (2S)-1,5-dimethyl-2-propan-2-yl-7-[2-[1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazol-3-yl]ethyl]-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane?

(2S)-1,5-dimethyl-2-propan-2-yl-7-[2-[1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazol-3-yl]ethyl]-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane has a molecular weight of 506.60 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1,5-dimethyl-2-propan-2-yl-7-[2-[1-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazol-3-yl]ethyl]-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane is sourced from PubChem (CID 158179661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).