(3S)-6-fluoro-N-[2-(5-fluoro-3-pyridinyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-8-methyl-2,3,4,9-tetrahydro-1H-carbazol-3-amine;sulfane

C26H27F2N7S — CID 157209870

About (3S)-6-fluoro-N-[2-(5-fluoro-3-pyridinyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-8-methyl-2,3,4,9-tetrahydro-1H-carbazol-3-amine;sulfane

(3S)-6-fluoro-N-[2-(5-fluoro-3-pyridinyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-8-methyl-2,3,4,9-tetrahydro-1H-carbazol-3-amine;sulfane (PubChem CID 157209870) has the molecular formula C26H27F2N7S and a molecular weight of 507.61 g/mol. Its IUPAC name is (3S)-6-fluoro-N-[2-(5-fluoro-3-pyridinyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-8-methyl-2,3,4,9-tetrahydro-1H-carbazol-3-amine;sulfane.

Molecular Properties

• Compound Name: (3S)-6-fluoro-N-[2-(5-fluoro-3-pyridinyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-8-methyl-2,3,4,9-tetrahydro-1H-carbazol-3-amine;sulfane
• PubChem CID: 157209870
• Molecular Formula: C26H27F2N7S
• Molecular Weight: 507.61 g/mol
• Exact Mass: 507.20
• IUPAC Name: (3S)-6-fluoro-N-[2-(5-fluoro-3-pyridinyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-8-methyl-2,3,4,9-tetrahydro-1H-carbazol-3-amine;sulfane
• SMILES: Cc1cc(F)cc2c3c([nH]c12)CC[C@H](Nc1nc(-c2cncc(F)c2)nc2c(C(C)C)cnn12)C3.S
• InChI: InChI=1S/C26H25F2N7.H2S/c1-13(2)21-12-30-35-25(21)33-24(15-7-17(28)11-29-10-15)34-26(35)31-18-4-5-22-19(9-18)20-8-16(27)6-14(3)23(20)32-22;/h6-8,10-13,18,32H,4-5,9H2,1-3H3,(H,31,33,34);1H2/t18-;/m0./s1
• InChIKey: ARTPWTCEIGLWGD-FERBBOLQSA-N
• XLogP: 5.46
• TPSA: 83.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.61
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-6-fluoro-N-[2-(5-fluoro-3-pyridinyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-8-methyl-2,3,4,9-tetrahydro-1H-carbazol-3-amine;sulfane?

The IUPAC name of (3S)-6-fluoro-N-[2-(5-fluoro-3-pyridinyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-8-methyl-2,3,4,9-tetrahydro-1H-carbazol-3-amine;sulfane (CID 157209870) is (3S)-6-fluoro-N-[2-(5-fluoro-3-pyridinyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-8-methyl-2,3,4,9-tetrahydro-1H-carbazol-3-amine;sulfane.

What is the SMILES notation for (3S)-6-fluoro-N-[2-(5-fluoro-3-pyridinyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-8-methyl-2,3,4,9-tetrahydro-1H-carbazol-3-amine;sulfane?

The canonical SMILES for (3S)-6-fluoro-N-[2-(5-fluoro-3-pyridinyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-8-methyl-2,3,4,9-tetrahydro-1H-carbazol-3-amine;sulfane is Cc1cc(F)cc2c3c([nH]c12)CC[C@H](Nc1nc(-c2cncc(F)c2)nc2c(C(C)C)cnn12)C3.S.

What is the InChIKey of (3S)-6-fluoro-N-[2-(5-fluoro-3-pyridinyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-8-methyl-2,3,4,9-tetrahydro-1H-carbazol-3-amine;sulfane?

The InChIKey is ARTPWTCEIGLWGD-FERBBOLQSA-N. The full InChI is InChI=1S/C26H25F2N7.H2S/c1-13(2)21-12-30-35-25(21)33-24(15-7-17(28)11-29-10-15)34-26(35)31-18-4-5-22-19(9-18)20-8-16(27)6-14(3)23(20)32-22;/h6-8,10-13,18,32H,4-5,9H2,1-3H3,(H,31,33,34);1H2/t18-;/m0./s1.

What are the key properties of (3S)-6-fluoro-N-[2-(5-fluoro-3-pyridinyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-8-methyl-2,3,4,9-tetrahydro-1H-carbazol-3-amine;sulfane?

(3S)-6-fluoro-N-[2-(5-fluoro-3-pyridinyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-8-methyl-2,3,4,9-tetrahydro-1H-carbazol-3-amine;sulfane has a molecular weight of 507.61 g/mol, XLogP of 5.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-6-fluoro-N-[2-(5-fluoro-3-pyridinyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-8-methyl-2,3,4,9-tetrahydro-1H-carbazol-3-amine;sulfane is sourced from PubChem (CID 157209870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).