[6-[(1-ethylpyrazol-4-yl)oxysulfanyl-methylamino]-1-(4-fluorocyclohexa-1,3-dien-1-yl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone;sulfane

C28H32FN7O2S2 — CID 135160034

IUPAC[6-[(1-ethylpyrazol-4-yl)oxysulfanyl-methylamino]-1-(4-fluorocyclohexa-1,3-dien-1-yl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone;sulfane
SMILESCCn1cc(OSN(C)N2CCC3=Cc4c(cnn4C4=CC=C(F)CC4)CC3(C(=O)c3ccccn3)C2)cn1.S
InChIInChI=1S/C28H30FN7O2S.H2S/c1-3-34-18-24(17-31-34)38-39-33(2)35-13-11-21-14-26-20(16-32-36(26)23-9-7-22(29)8-10-23)15-28(21,19-35)27(37)25-6-4-5-12-30-25;/h4-7,9,12,14,16-18H,3,8,10-11,13,15,19H2,1-2H3;1H2
InChIKeyXYJMVLGTXMSGGV-UHFFFAOYSA-N
MW581.74 g/mol
LogP5.10
Rot. Bonds8

About [6-[(1-ethylpyrazol-4-yl)oxysulfanyl-methylamino]-1-(4-fluorocyclohexa-1,3-dien-1-yl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone;sulfane

[6-[(1-ethylpyrazol-4-yl)oxysulfanyl-methylamino]-1-(4-fluorocyclohexa-1,3-dien-1-yl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone;sulfane (PubChem CID 135160034) has the molecular formula C28H32FN7O2S2 and a molecular weight of 581.74 g/mol. Its IUPAC name is [6-[(1-ethylpyrazol-4-yl)oxysulfanyl-methylamino]-1-(4-fluorocyclohexa-1,3-dien-1-yl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone;sulfane.

Molecular Properties

Compound Name[6-[(1-ethylpyrazol-4-yl)oxysulfanyl-methylamino]-1-(4-fluorocyclohexa-1,3-dien-1-yl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone;sulfane
PubChem CID135160034
Molecular FormulaC28H32FN7O2S2
Molecular Weight581.74 g/mol
Exact Mass581.20
IUPAC Name[6-[(1-ethylpyrazol-4-yl)oxysulfanyl-methylamino]-1-(4-fluorocyclohexa-1,3-dien-1-yl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone;sulfane
SMILESCCn1cc(OSN(C)N2CCC3=Cc4c(cnn4C4=CC=C(F)CC4)CC3(C(=O)c3ccccn3)C2)cn1.S
InChIInChI=1S/C28H30FN7O2S.H2S/c1-3-34-18-24(17-31-34)38-39-33(2)35-13-11-21-14-26-20(16-32-36(26)23-9-7-22(29)8-10-23)15-28(21,19-35)27(37)25-6-4-5-12-30-25;/h4-7,9,12,14,16-18H,3,8,10-11,13,15,19H2,1-2H3;1H2
InChIKeyXYJMVLGTXMSGGV-UHFFFAOYSA-N
XLogP5.10
TPSA81.31 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.74
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-[(1-ethylpyrazol-4-yl)oxysulfanyl-methylamino]-1-(4-fluorocyclohexa-1,3-dien-1-yl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone;sulfane?
The IUPAC name of [6-[(1-ethylpyrazol-4-yl)oxysulfanyl-methylamino]-1-(4-fluorocyclohexa-1,3-dien-1-yl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone;sulfane (CID 135160034) is [6-[(1-ethylpyrazol-4-yl)oxysulfanyl-methylamino]-1-(4-fluorocyclohexa-1,3-dien-1-yl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone;sulfane.
What is the SMILES notation for [6-[(1-ethylpyrazol-4-yl)oxysulfanyl-methylamino]-1-(4-fluorocyclohexa-1,3-dien-1-yl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone;sulfane?
The canonical SMILES for [6-[(1-ethylpyrazol-4-yl)oxysulfanyl-methylamino]-1-(4-fluorocyclohexa-1,3-dien-1-yl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone;sulfane is CCn1cc(OSN(C)N2CCC3=Cc4c(cnn4C4=CC=C(F)CC4)CC3(C(=O)c3ccccn3)C2)cn1.S.
What is the InChIKey of [6-[(1-ethylpyrazol-4-yl)oxysulfanyl-methylamino]-1-(4-fluorocyclohexa-1,3-dien-1-yl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone;sulfane?
The InChIKey is XYJMVLGTXMSGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN7O2S.H2S/c1-3-34-18-24(17-31-34)38-39-33(2)35-13-11-21-14-26-20(16-32-36(26)23-9-7-22(29)8-10-23)15-28(21,19-35)27(37)25-6-4-5-12-30-25;/h4-7,9,12,14,16-18H,3,8,10-11,13,15,19H2,1-2H3;1H2.
What are the key properties of [6-[(1-ethylpyrazol-4-yl)oxysulfanyl-methylamino]-1-(4-fluorocyclohexa-1,3-dien-1-yl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone;sulfane?
[6-[(1-ethylpyrazol-4-yl)oxysulfanyl-methylamino]-1-(4-fluorocyclohexa-1,3-dien-1-yl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone;sulfane has a molecular weight of 581.74 g/mol, XLogP of 5.10, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(1-ethylpyrazol-4-yl)oxysulfanyl-methylamino]-1-(4-fluorocyclohexa-1,3-dien-1-yl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-pyridin-2-ylmethanone;sulfane is sourced from PubChem (CID 135160034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).