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

C24H25F2N3O2S — CID 156536377

IUPAC3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-(2-fluoro-3-pyridinyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide
SMILESCC(C)(F)CNS(=O)(=O)c1cc2c(c3cnc(C4CC4)cc13)CCC2c1cccnc1F
InChIInChI=1S/C24H25F2N3O2S/c1-24(2,26)13-29-32(30,31)22-11-18-15(17-4-3-9-27-23(17)25)7-8-16(18)20-12-28-21(10-19(20)22)14-5-6-14/h3-4,9-12,14-15,29H,5-8,13H2,1-2H3
InChIKeyKQFWGHOLIXKSKX-UHFFFAOYSA-N
MW457.55 g/mol
LogP4.75
Rot. Bonds6

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

3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-(2-fluoro-3-pyridinyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide (PubChem CID 156536377) has the molecular formula C24H25F2N3O2S and a molecular weight of 457.55 g/mol. Its IUPAC name is 3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-(2-fluoro-3-pyridinyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide.

Molecular Properties

Compound Name3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-(2-fluoro-3-pyridinyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide
PubChem CID156536377
Molecular FormulaC24H25F2N3O2S
Molecular Weight457.55 g/mol
Exact Mass457.16
IUPAC Name3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-(2-fluoro-3-pyridinyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide
SMILESCC(C)(F)CNS(=O)(=O)c1cc2c(c3cnc(C4CC4)cc13)CCC2c1cccnc1F
InChIInChI=1S/C24H25F2N3O2S/c1-24(2,26)13-29-32(30,31)22-11-18-15(17-4-3-9-27-23(17)25)7-8-16(18)20-12-28-21(10-19(20)22)14-5-6-14/h3-4,9-12,14-15,29H,5-8,13H2,1-2H3
InChIKeyKQFWGHOLIXKSKX-UHFFFAOYSA-N
XLogP4.75
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-(2-fluoro-3-pyridinyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide?
The IUPAC name of 3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-(2-fluoro-3-pyridinyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide (CID 156536377) is 3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-(2-fluoro-3-pyridinyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide.
What is the SMILES notation for 3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-(2-fluoro-3-pyridinyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide?
The canonical SMILES for 3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-(2-fluoro-3-pyridinyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide is CC(C)(F)CNS(=O)(=O)c1cc2c(c3cnc(C4CC4)cc13)CCC2c1cccnc1F.
What is the InChIKey of 3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-(2-fluoro-3-pyridinyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide?
The InChIKey is KQFWGHOLIXKSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N3O2S/c1-24(2,26)13-29-32(30,31)22-11-18-15(17-4-3-9-27-23(17)25)7-8-16(18)20-12-28-21(10-19(20)22)14-5-6-14/h3-4,9-12,14-15,29H,5-8,13H2,1-2H3.
What are the key properties of 3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-(2-fluoro-3-pyridinyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide?
3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-(2-fluoro-3-pyridinyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide has a molecular weight of 457.55 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-(2-fluoro-3-pyridinyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide is sourced from PubChem (CID 156536377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).