4-fluoro-3-[(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)sulfonyl]-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]benzamide

C28H29FN6O3S — CID 175973553

IUPAC4-fluoro-3-[(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)sulfonyl]-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]benzamide
SMILESCN1CC2(CCN(S(=O)(=O)c3cc(C(=O)Nc4cc5cc(-c6cnn(C)c6)ccc5cn4)ccc3F)CC2)C1
InChIInChI=1S/C28H29FN6O3S/c1-33-17-28(18-33)7-9-35(10-8-28)39(37,38)25-12-20(5-6-24(25)29)27(36)32-26-13-22-11-19(3-4-21(22)14-30-26)23-15-31-34(2)16-23/h3-6,11-16H,7-10,17-18H2,1-2H3,(H,30,32,36)
InChIKeySPGKNGJKTMJLHC-UHFFFAOYSA-N
MW548.64 g/mol
LogP3.74
Rot. Bonds5

About 4-fluoro-3-[(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)sulfonyl]-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]benzamide

4-fluoro-3-[(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)sulfonyl]-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]benzamide (PubChem CID 175973553) has the molecular formula C28H29FN6O3S and a molecular weight of 548.64 g/mol. Its IUPAC name is 4-fluoro-3-[(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)sulfonyl]-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-3-[(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)sulfonyl]-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]benzamide
PubChem CID175973553
Molecular FormulaC28H29FN6O3S
Molecular Weight548.64 g/mol
Exact Mass548.20
IUPAC Name4-fluoro-3-[(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)sulfonyl]-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]benzamide
SMILESCN1CC2(CCN(S(=O)(=O)c3cc(C(=O)Nc4cc5cc(-c6cnn(C)c6)ccc5cn4)ccc3F)CC2)C1
InChIInChI=1S/C28H29FN6O3S/c1-33-17-28(18-33)7-9-35(10-8-28)39(37,38)25-12-20(5-6-24(25)29)27(36)32-26-13-22-11-19(3-4-21(22)14-30-26)23-15-31-34(2)16-23/h3-6,11-16H,7-10,17-18H2,1-2H3,(H,30,32,36)
InChIKeySPGKNGJKTMJLHC-UHFFFAOYSA-N
XLogP3.74
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.64
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)sulfonyl]-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]benzamide?
The IUPAC name of 4-fluoro-3-[(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)sulfonyl]-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]benzamide (CID 175973553) is 4-fluoro-3-[(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)sulfonyl]-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]benzamide.
What is the SMILES notation for 4-fluoro-3-[(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)sulfonyl]-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]benzamide?
The canonical SMILES for 4-fluoro-3-[(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)sulfonyl]-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]benzamide is CN1CC2(CCN(S(=O)(=O)c3cc(C(=O)Nc4cc5cc(-c6cnn(C)c6)ccc5cn4)ccc3F)CC2)C1.
What is the InChIKey of 4-fluoro-3-[(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)sulfonyl]-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]benzamide?
The InChIKey is SPGKNGJKTMJLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN6O3S/c1-33-17-28(18-33)7-9-35(10-8-28)39(37,38)25-12-20(5-6-24(25)29)27(36)32-26-13-22-11-19(3-4-21(22)14-30-26)23-15-31-34(2)16-23/h3-6,11-16H,7-10,17-18H2,1-2H3,(H,30,32,36).
What are the key properties of 4-fluoro-3-[(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)sulfonyl]-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]benzamide?
4-fluoro-3-[(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)sulfonyl]-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]benzamide has a molecular weight of 548.64 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)sulfonyl]-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]benzamide is sourced from PubChem (CID 175973553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).