5-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline-2-sulfonamide

C24H21F3N6O2S — CID 71737067

IUPAC5-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESCn1nccc1-c1cc(C(F)(F)F)ccc1-c1cccc2c1CCN(S(=O)(=O)Nc1ncccn1)C2
InChIInChI=1S/C24H21F3N6O2S/c1-32-22(8-12-30-32)21-14-17(24(25,26)27)6-7-20(21)19-5-2-4-16-15-33(13-9-18(16)19)36(34,35)31-23-28-10-3-11-29-23/h2-8,10-12,14H,9,13,15H2,1H3,(H,28,29,31)
InChIKeyLKAXTXRXNLOAHP-UHFFFAOYSA-N
MW514.53 g/mol
LogP4.28
Rot. Bonds5

About 5-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline-2-sulfonamide

5-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline-2-sulfonamide (PubChem CID 71737067) has the molecular formula C24H21F3N6O2S and a molecular weight of 514.53 g/mol. Its IUPAC name is 5-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline-2-sulfonamide.

Molecular Properties

Compound Name5-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
PubChem CID71737067
Molecular FormulaC24H21F3N6O2S
Molecular Weight514.53 g/mol
Exact Mass514.14
IUPAC Name5-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESCn1nccc1-c1cc(C(F)(F)F)ccc1-c1cccc2c1CCN(S(=O)(=O)Nc1ncccn1)C2
InChIInChI=1S/C24H21F3N6O2S/c1-32-22(8-12-30-32)21-14-17(24(25,26)27)6-7-20(21)19-5-2-4-16-15-33(13-9-18(16)19)36(34,35)31-23-28-10-3-11-29-23/h2-8,10-12,14H,9,13,15H2,1H3,(H,28,29,31)
InChIKeyLKAXTXRXNLOAHP-UHFFFAOYSA-N
XLogP4.28
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.53
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline-2-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The IUPAC name of 5-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline-2-sulfonamide (CID 71737067) is 5-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline-2-sulfonamide.
What is the SMILES notation for 5-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The canonical SMILES for 5-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline-2-sulfonamide is Cn1nccc1-c1cc(C(F)(F)F)ccc1-c1cccc2c1CCN(S(=O)(=O)Nc1ncccn1)C2.
What is the InChIKey of 5-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The InChIKey is LKAXTXRXNLOAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N6O2S/c1-32-22(8-12-30-32)21-14-17(24(25,26)27)6-7-20(21)19-5-2-4-16-15-33(13-9-18(16)19)36(34,35)31-23-28-10-3-11-29-23/h2-8,10-12,14H,9,13,15H2,1H3,(H,28,29,31).
What are the key properties of 5-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
5-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline-2-sulfonamide has a molecular weight of 514.53 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline-2-sulfonamide is sourced from PubChem (CID 71737067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).