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

C24H27FN4O2S — CID 165176606

IUPAC3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-(pyridin-3-ylamino)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide
SMILESCC(C)(F)CNS(=O)(=O)c1cc2c(c3cnc(C4CC4)cc13)CCC2Nc1cccnc1
InChIInChI=1S/C24H27FN4O2S/c1-24(2,25)14-28-32(30,31)23-11-18-17(7-8-21(18)29-16-4-3-9-26-12-16)20-13-27-22(10-19(20)23)15-5-6-15/h3-4,9-13,15,21,28-29H,5-8,14H2,1-2H3
InChIKeyOPEDORQBRUAVFX-UHFFFAOYSA-N
MW454.57 g/mol
LogP4.63
Rot. Bonds7

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

3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-(pyridin-3-ylamino)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide (PubChem CID 165176606) has the molecular formula C24H27FN4O2S and a molecular weight of 454.57 g/mol. Its IUPAC name is 3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-(pyridin-3-ylamino)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide.

Molecular Properties

Compound Name3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-(pyridin-3-ylamino)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide
PubChem CID165176606
Molecular FormulaC24H27FN4O2S
Molecular Weight454.57 g/mol
Exact Mass454.18
IUPAC Name3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-(pyridin-3-ylamino)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide
SMILESCC(C)(F)CNS(=O)(=O)c1cc2c(c3cnc(C4CC4)cc13)CCC2Nc1cccnc1
InChIInChI=1S/C24H27FN4O2S/c1-24(2,25)14-28-32(30,31)23-11-18-17(7-8-21(18)29-16-4-3-9-26-12-16)20-13-27-22(10-19(20)23)15-5-6-15/h3-4,9-13,15,21,28-29H,5-8,14H2,1-2H3
InChIKeyOPEDORQBRUAVFX-UHFFFAOYSA-N
XLogP4.63
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-(pyridin-3-ylamino)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide?
The IUPAC name of 3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-(pyridin-3-ylamino)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide (CID 165176606) is 3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-(pyridin-3-ylamino)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide.
What is the SMILES notation for 3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-(pyridin-3-ylamino)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide?
The canonical SMILES for 3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-(pyridin-3-ylamino)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide is CC(C)(F)CNS(=O)(=O)c1cc2c(c3cnc(C4CC4)cc13)CCC2Nc1cccnc1.
What is the InChIKey of 3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-(pyridin-3-ylamino)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide?
The InChIKey is OPEDORQBRUAVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O2S/c1-24(2,25)14-28-32(30,31)23-11-18-17(7-8-21(18)29-16-4-3-9-26-12-16)20-13-27-22(10-19(20)23)15-5-6-15/h3-4,9-13,15,21,28-29H,5-8,14H2,1-2H3.
What are the key properties of 3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-(pyridin-3-ylamino)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide?
3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-(pyridin-3-ylamino)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide has a molecular weight of 454.57 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-7-(pyridin-3-ylamino)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide is sourced from PubChem (CID 165176606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).