(2R,4R)-N'-cyclobutyl-N'-methylsulfonyl-9-pyrazin-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carbohydrazide

C17H20N6O3S — CID 135305269

IUPAC(2R,4R)-N'-cyclobutyl-N'-methylsulfonyl-9-pyrazin-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carbohydrazide
SMILESCS(=O)(=O)N(NC(=O)c1nn(-c2cnccn2)c2c1C[C@H]1C[C@@H]21)C1CCC1
InChIInChI=1S/C17H20N6O3S/c1-27(25,26)23(11-3-2-4-11)21-17(24)15-13-8-10-7-12(10)16(13)22(20-15)14-9-18-5-6-19-14/h5-6,9-12H,2-4,7-8H2,1H3,(H,21,24)/t10-,12-/m1/s1
InChIKeyRWRDYSIKTVPZGX-ZYHUDNBSSA-N
MW388.45 g/mol
LogP0.78
Rot. Bonds5

About (2R,4R)-N'-cyclobutyl-N'-methylsulfonyl-9-pyrazin-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carbohydrazide

(2R,4R)-N'-cyclobutyl-N'-methylsulfonyl-9-pyrazin-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carbohydrazide (PubChem CID 135305269) has the molecular formula C17H20N6O3S and a molecular weight of 388.45 g/mol. Its IUPAC name is (2R,4R)-N'-cyclobutyl-N'-methylsulfonyl-9-pyrazin-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carbohydrazide.

Molecular Properties

Compound Name(2R,4R)-N'-cyclobutyl-N'-methylsulfonyl-9-pyrazin-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carbohydrazide
PubChem CID135305269
Molecular FormulaC17H20N6O3S
Molecular Weight388.45 g/mol
Exact Mass388.13
IUPAC Name(2R,4R)-N'-cyclobutyl-N'-methylsulfonyl-9-pyrazin-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carbohydrazide
SMILESCS(=O)(=O)N(NC(=O)c1nn(-c2cnccn2)c2c1C[C@H]1C[C@@H]21)C1CCC1
InChIInChI=1S/C17H20N6O3S/c1-27(25,26)23(11-3-2-4-11)21-17(24)15-13-8-10-7-12(10)16(13)22(20-15)14-9-18-5-6-19-14/h5-6,9-12H,2-4,7-8H2,1H3,(H,21,24)/t10-,12-/m1/s1
InChIKeyRWRDYSIKTVPZGX-ZYHUDNBSSA-N
XLogP0.78
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-N'-cyclobutyl-N'-methylsulfonyl-9-pyrazin-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carbohydrazide?
The IUPAC name of (2R,4R)-N'-cyclobutyl-N'-methylsulfonyl-9-pyrazin-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carbohydrazide (CID 135305269) is (2R,4R)-N'-cyclobutyl-N'-methylsulfonyl-9-pyrazin-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carbohydrazide.
What is the SMILES notation for (2R,4R)-N'-cyclobutyl-N'-methylsulfonyl-9-pyrazin-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carbohydrazide?
The canonical SMILES for (2R,4R)-N'-cyclobutyl-N'-methylsulfonyl-9-pyrazin-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carbohydrazide is CS(=O)(=O)N(NC(=O)c1nn(-c2cnccn2)c2c1C[C@H]1C[C@@H]21)C1CCC1.
What is the InChIKey of (2R,4R)-N'-cyclobutyl-N'-methylsulfonyl-9-pyrazin-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carbohydrazide?
The InChIKey is RWRDYSIKTVPZGX-ZYHUDNBSSA-N. The full InChI is InChI=1S/C17H20N6O3S/c1-27(25,26)23(11-3-2-4-11)21-17(24)15-13-8-10-7-12(10)16(13)22(20-15)14-9-18-5-6-19-14/h5-6,9-12H,2-4,7-8H2,1H3,(H,21,24)/t10-,12-/m1/s1.
What are the key properties of (2R,4R)-N'-cyclobutyl-N'-methylsulfonyl-9-pyrazin-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carbohydrazide?
(2R,4R)-N'-cyclobutyl-N'-methylsulfonyl-9-pyrazin-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carbohydrazide has a molecular weight of 388.45 g/mol, XLogP of 0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-N'-cyclobutyl-N'-methylsulfonyl-9-pyrazin-2-yl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carbohydrazide is sourced from PubChem (CID 135305269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).