2-[(1-tert-butylpyrazol-4-yl)methyl]-N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide

C31H41FN4O2S — CID 102594309

IUPAC2-[(1-tert-butylpyrazol-4-yl)methyl]-N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
SMILESCC(C)(C)n1cc(CN2CCc3cc(S(=O)(=O)Nc4ccc(CCCC5CCCC5)cc4F)ccc3C2)cn1
InChIInChI=1S/C31H41FN4O2S/c1-31(2,3)36-21-25(19-33-36)20-35-16-15-26-18-28(13-12-27(26)22-35)39(37,38)34-30-14-11-24(17-29(30)32)10-6-9-23-7-4-5-8-23/h11-14,17-19,21,23,34H,4-10,15-16,20,22H2,1-3H3
InChIKeyCIHJSIIOYGOHIE-UHFFFAOYSA-N
MW552.76 g/mol
LogP6.65
Rot. Bonds9

About 2-[(1-tert-butylpyrazol-4-yl)methyl]-N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide

2-[(1-tert-butylpyrazol-4-yl)methyl]-N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide (PubChem CID 102594309) has the molecular formula C31H41FN4O2S and a molecular weight of 552.76 g/mol. Its IUPAC name is 2-[(1-tert-butylpyrazol-4-yl)methyl]-N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide.

Molecular Properties

Compound Name2-[(1-tert-butylpyrazol-4-yl)methyl]-N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
PubChem CID102594309
Molecular FormulaC31H41FN4O2S
Molecular Weight552.76 g/mol
Exact Mass552.29
IUPAC Name2-[(1-tert-butylpyrazol-4-yl)methyl]-N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
SMILESCC(C)(C)n1cc(CN2CCc3cc(S(=O)(=O)Nc4ccc(CCCC5CCCC5)cc4F)ccc3C2)cn1
InChIInChI=1S/C31H41FN4O2S/c1-31(2,3)36-21-25(19-33-36)20-35-16-15-26-18-28(13-12-27(26)22-35)39(37,38)34-30-14-11-24(17-29(30)32)10-6-9-23-7-4-5-8-23/h11-14,17-19,21,23,34H,4-10,15-16,20,22H2,1-3H3
InChIKeyCIHJSIIOYGOHIE-UHFFFAOYSA-N
XLogP6.65
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.76
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(4aS)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]prop-2-en-1-amine
CID 11706478
N-[[(4aS)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]-N',N'-dimethylethane-1,2-diamine
CID 44454500
N-[[(4aS)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]-N-ethylethanamine
CID 44454565
1-[(4aS)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-N,N-dimethylmethanamine
CID 44454566
N-[[(4aS)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]propan-2-amine
CID 44454624
N-[[(4aS)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]ethanamine
CID 44454647
(4aS)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4a-(pyrrolidin-1-ylmethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 44454869
N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[(1-propylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 89939103
N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 89939151
N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[(2,5-dimethyl-1-pyridin-4-ylpyrrol-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 89939152
N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 89939185
N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 89939343

Frequently Asked Questions

What is the IUPAC name of 2-[(1-tert-butylpyrazol-4-yl)methyl]-N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
The IUPAC name of 2-[(1-tert-butylpyrazol-4-yl)methyl]-N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide (CID 102594309) is 2-[(1-tert-butylpyrazol-4-yl)methyl]-N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide.
What is the SMILES notation for 2-[(1-tert-butylpyrazol-4-yl)methyl]-N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
The canonical SMILES for 2-[(1-tert-butylpyrazol-4-yl)methyl]-N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide is CC(C)(C)n1cc(CN2CCc3cc(S(=O)(=O)Nc4ccc(CCCC5CCCC5)cc4F)ccc3C2)cn1.
What is the InChIKey of 2-[(1-tert-butylpyrazol-4-yl)methyl]-N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
The InChIKey is CIHJSIIOYGOHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41FN4O2S/c1-31(2,3)36-21-25(19-33-36)20-35-16-15-26-18-28(13-12-27(26)22-35)39(37,38)34-30-14-11-24(17-29(30)32)10-6-9-23-7-4-5-8-23/h11-14,17-19,21,23,34H,4-10,15-16,20,22H2,1-3H3.
What are the key properties of 2-[(1-tert-butylpyrazol-4-yl)methyl]-N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
2-[(1-tert-butylpyrazol-4-yl)methyl]-N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide has a molecular weight of 552.76 g/mol, XLogP of 6.65, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-tert-butylpyrazol-4-yl)methyl]-N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide is sourced from PubChem (CID 102594309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).