3-cyclopropyl-9-[3-[(5-fluoro-3-pyridinyl)amino]-1,2,4-triazol-4-yl]-N-(2-methylpropyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide

C26H28FN7O2S — CID 156536108

IUPAC3-cyclopropyl-9-[3-[(5-fluoro-3-pyridinyl)amino]-1,2,4-triazol-4-yl]-N-(2-methylpropyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide
SMILESCC(C)CNS(=O)(=O)c1cc2c(c3cnc(C4CC4)cc13)C(n1cnnc1Nc1cncc(F)c1)CC2
InChIInChI=1S/C26H28FN7O2S/c1-15(2)10-31-37(35,36)24-7-17-5-6-23(25(17)21-13-29-22(9-20(21)24)16-3-4-16)34-14-30-33-26(34)32-19-8-18(27)11-28-12-19/h7-9,11-16,23,31H,3-6,10H2,1-2H3,(H,32,33)
InChIKeyYBGWYLZJFWFYED-UHFFFAOYSA-N
MW521.62 g/mol
LogP4.45
Rot. Bonds8

About 3-cyclopropyl-9-[3-[(5-fluoro-3-pyridinyl)amino]-1,2,4-triazol-4-yl]-N-(2-methylpropyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide

3-cyclopropyl-9-[3-[(5-fluoro-3-pyridinyl)amino]-1,2,4-triazol-4-yl]-N-(2-methylpropyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide (PubChem CID 156536108) has the molecular formula C26H28FN7O2S and a molecular weight of 521.62 g/mol. Its IUPAC name is 3-cyclopropyl-9-[3-[(5-fluoro-3-pyridinyl)amino]-1,2,4-triazol-4-yl]-N-(2-methylpropyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide.

Molecular Properties

Compound Name3-cyclopropyl-9-[3-[(5-fluoro-3-pyridinyl)amino]-1,2,4-triazol-4-yl]-N-(2-methylpropyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide
PubChem CID156536108
Molecular FormulaC26H28FN7O2S
Molecular Weight521.62 g/mol
Exact Mass521.20
IUPAC Name3-cyclopropyl-9-[3-[(5-fluoro-3-pyridinyl)amino]-1,2,4-triazol-4-yl]-N-(2-methylpropyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide
SMILESCC(C)CNS(=O)(=O)c1cc2c(c3cnc(C4CC4)cc13)C(n1cnnc1Nc1cncc(F)c1)CC2
InChIInChI=1S/C26H28FN7O2S/c1-15(2)10-31-37(35,36)24-7-17-5-6-23(25(17)21-13-29-22(9-20(21)24)16-3-4-16)34-14-30-33-26(34)32-19-8-18(27)11-28-12-19/h7-9,11-16,23,31H,3-6,10H2,1-2H3,(H,32,33)
InChIKeyYBGWYLZJFWFYED-UHFFFAOYSA-N
XLogP4.45
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.62
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-cyclopropyl-9-[3-[(5-fluoro-3-pyridinyl)amino]-1,2,4-triazol-4-yl]-N-(2-methylpropyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-9-[3-[(5-fluoro-3-pyridinyl)amino]-1,2,4-triazol-4-yl]-N-(2-methylpropyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide?
The IUPAC name of 3-cyclopropyl-9-[3-[(5-fluoro-3-pyridinyl)amino]-1,2,4-triazol-4-yl]-N-(2-methylpropyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide (CID 156536108) is 3-cyclopropyl-9-[3-[(5-fluoro-3-pyridinyl)amino]-1,2,4-triazol-4-yl]-N-(2-methylpropyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide.
What is the SMILES notation for 3-cyclopropyl-9-[3-[(5-fluoro-3-pyridinyl)amino]-1,2,4-triazol-4-yl]-N-(2-methylpropyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide?
The canonical SMILES for 3-cyclopropyl-9-[3-[(5-fluoro-3-pyridinyl)amino]-1,2,4-triazol-4-yl]-N-(2-methylpropyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide is CC(C)CNS(=O)(=O)c1cc2c(c3cnc(C4CC4)cc13)C(n1cnnc1Nc1cncc(F)c1)CC2.
What is the InChIKey of 3-cyclopropyl-9-[3-[(5-fluoro-3-pyridinyl)amino]-1,2,4-triazol-4-yl]-N-(2-methylpropyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide?
The InChIKey is YBGWYLZJFWFYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN7O2S/c1-15(2)10-31-37(35,36)24-7-17-5-6-23(25(17)21-13-29-22(9-20(21)24)16-3-4-16)34-14-30-33-26(34)32-19-8-18(27)11-28-12-19/h7-9,11-16,23,31H,3-6,10H2,1-2H3,(H,32,33).
What are the key properties of 3-cyclopropyl-9-[3-[(5-fluoro-3-pyridinyl)amino]-1,2,4-triazol-4-yl]-N-(2-methylpropyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide?
3-cyclopropyl-9-[3-[(5-fluoro-3-pyridinyl)amino]-1,2,4-triazol-4-yl]-N-(2-methylpropyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide has a molecular weight of 521.62 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-9-[3-[(5-fluoro-3-pyridinyl)amino]-1,2,4-triazol-4-yl]-N-(2-methylpropyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide is sourced from PubChem (CID 156536108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).