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

C24H27FN6O2S — CID 165176592

IUPAC9-[(4-cyano-1-methylpyrazol-3-yl)amino]-3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide
SMILESCn1cc(C#N)c(NC2CCc3cc(S(=O)(=O)NCC(C)(C)F)c4cc(C5CC5)ncc4c32)n1
InChIInChI=1S/C24H27FN6O2S/c1-24(2,25)13-28-34(32,33)21-8-15-6-7-19(29-23-16(10-26)12-31(3)30-23)22(15)18-11-27-20(9-17(18)21)14-4-5-14/h8-9,11-12,14,19,28H,4-7,13H2,1-3H3,(H,29,30)
InChIKeyJMEHWZVLHDYIAX-UHFFFAOYSA-N
MW482.59 g/mol
LogP3.84
Rot. Bonds7

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

9-[(4-cyano-1-methylpyrazol-3-yl)amino]-3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide (PubChem CID 165176592) has the molecular formula C24H27FN6O2S and a molecular weight of 482.59 g/mol. Its IUPAC name is 9-[(4-cyano-1-methylpyrazol-3-yl)amino]-3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide.

Molecular Properties

Compound Name9-[(4-cyano-1-methylpyrazol-3-yl)amino]-3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide
PubChem CID165176592
Molecular FormulaC24H27FN6O2S
Molecular Weight482.59 g/mol
Exact Mass482.19
IUPAC Name9-[(4-cyano-1-methylpyrazol-3-yl)amino]-3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide
SMILESCn1cc(C#N)c(NC2CCc3cc(S(=O)(=O)NCC(C)(C)F)c4cc(C5CC5)ncc4c32)n1
InChIInChI=1S/C24H27FN6O2S/c1-24(2,25)13-28-34(32,33)21-8-15-6-7-19(29-23-16(10-26)12-31(3)30-23)22(15)18-11-27-20(9-17(18)21)14-4-5-14/h8-9,11-12,14,19,28H,4-7,13H2,1-3H3,(H,29,30)
InChIKeyJMEHWZVLHDYIAX-UHFFFAOYSA-N
XLogP3.84
TPSA112.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-[(4-cyano-1-methylpyrazol-3-yl)amino]-3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide?
The IUPAC name of 9-[(4-cyano-1-methylpyrazol-3-yl)amino]-3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide (CID 165176592) is 9-[(4-cyano-1-methylpyrazol-3-yl)amino]-3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide.
What is the SMILES notation for 9-[(4-cyano-1-methylpyrazol-3-yl)amino]-3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide?
The canonical SMILES for 9-[(4-cyano-1-methylpyrazol-3-yl)amino]-3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide is Cn1cc(C#N)c(NC2CCc3cc(S(=O)(=O)NCC(C)(C)F)c4cc(C5CC5)ncc4c32)n1.
What is the InChIKey of 9-[(4-cyano-1-methylpyrazol-3-yl)amino]-3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide?
The InChIKey is JMEHWZVLHDYIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN6O2S/c1-24(2,25)13-28-34(32,33)21-8-15-6-7-19(29-23-16(10-26)12-31(3)30-23)22(15)18-11-27-20(9-17(18)21)14-4-5-14/h8-9,11-12,14,19,28H,4-7,13H2,1-3H3,(H,29,30).
What are the key properties of 9-[(4-cyano-1-methylpyrazol-3-yl)amino]-3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide?
9-[(4-cyano-1-methylpyrazol-3-yl)amino]-3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide has a molecular weight of 482.59 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-cyano-1-methylpyrazol-3-yl)amino]-3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide is sourced from PubChem (CID 165176592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).