tert-butyl N-[5-[2-[(7S)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]acetyl]-2-pyridinyl]carbamate;sulfane

C26H28F3N5O4S — CID 159497685

About tert-butyl N-[5-[2-[(7S)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]acetyl]-2-pyridinyl]carbamate;sulfane

tert-butyl N-[5-[2-[(7S)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]acetyl]-2-pyridinyl]carbamate;sulfane (PubChem CID 159497685) has the molecular formula C26H28F3N5O4S and a molecular weight of 563.60 g/mol. Its IUPAC name is tert-butyl N-[5-[2-[(7S)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]acetyl]-2-pyridinyl]carbamate;sulfane.

Molecular Properties

• Compound Name: tert-butyl N-[5-[2-[(7S)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]acetyl]-2-pyridinyl]carbamate;sulfane
• PubChem CID: 159497685
• Molecular Formula: C26H28F3N5O4S
• Molecular Weight: 563.60 g/mol
• Exact Mass: 563.18
• IUPAC Name: tert-butyl N-[5-[2-[(7S)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]acetyl]-2-pyridinyl]carbamate;sulfane
• SMILES: C[C@H]1CN(c2ccc(C(F)(F)F)cc2)C(=O)c2c(CC(=O)c3ccc(NC(=O)OC(C)(C)C)nc3)cnn21.S
• InChI: InChI=1S/C26H26F3N5O4.H2S/c1-15-14-33(19-8-6-18(7-9-19)26(27,28)29)23(36)22-17(13-31-34(15)22)11-20(35)16-5-10-21(30-12-16)32-24(37)38-25(2,3)4;/h5-10,12-13,15H,11,14H2,1-4H3,(H,30,32,37);1H2/t15-;/m0./s1
• InChIKey: LYZLTPOCLAGDHV-RSAXXLAASA-N
• XLogP: 5.40
• TPSA: 106.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.60
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[2-[(7S)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]acetyl]-2-pyridinyl]carbamate;sulfane?

The IUPAC name of tert-butyl N-[5-[2-[(7S)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]acetyl]-2-pyridinyl]carbamate;sulfane (CID 159497685) is tert-butyl N-[5-[2-[(7S)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]acetyl]-2-pyridinyl]carbamate;sulfane.

What is the SMILES notation for tert-butyl N-[5-[2-[(7S)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]acetyl]-2-pyridinyl]carbamate;sulfane?

The canonical SMILES for tert-butyl N-[5-[2-[(7S)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]acetyl]-2-pyridinyl]carbamate;sulfane is C[C@H]1CN(c2ccc(C(F)(F)F)cc2)C(=O)c2c(CC(=O)c3ccc(NC(=O)OC(C)(C)C)nc3)cnn21.S.

What is the InChIKey of tert-butyl N-[5-[2-[(7S)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]acetyl]-2-pyridinyl]carbamate;sulfane?

The InChIKey is LYZLTPOCLAGDHV-RSAXXLAASA-N. The full InChI is InChI=1S/C26H26F3N5O4.H2S/c1-15-14-33(19-8-6-18(7-9-19)26(27,28)29)23(36)22-17(13-31-34(15)22)11-20(35)16-5-10-21(30-12-16)32-24(37)38-25(2,3)4;/h5-10,12-13,15H,11,14H2,1-4H3,(H,30,32,37);1H2/t15-;/m0./s1.

What are the key properties of tert-butyl N-[5-[2-[(7S)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]acetyl]-2-pyridinyl]carbamate;sulfane?

tert-butyl N-[5-[2-[(7S)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]acetyl]-2-pyridinyl]carbamate;sulfane has a molecular weight of 563.60 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[2-[(7S)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]acetyl]-2-pyridinyl]carbamate;sulfane is sourced from PubChem (CID 159497685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).