tert-butyl (3R,4R)-4-(cyanomethyl)-4-[3-[4-(dimethylsulfamoyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]-3-fluoropiperidine-1-carboxylate

C26H32FN7O5S — CID 146011741

IUPACtert-butyl (3R,4R)-4-(cyanomethyl)-4-[3-[4-(dimethylsulfamoyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]-3-fluoropiperidine-1-carboxylate
SMILESCN(C)S(=O)(=O)c1ccc(/N=C2\NN([C@@]3(CC#N)CCN(C(=O)OC(C)(C)C)C[C@H]3F)C3=CC=NC(=O)C32)cc1
InChIInChI=1S/C26H32FN7O5S/c1-25(2,3)39-24(36)33-15-12-26(11-13-28,20(27)16-33)34-19-10-14-29-23(35)21(19)22(31-34)30-17-6-8-18(9-7-17)40(37,38)32(4)5/h6-10,14,20-21H,11-12,15-16H2,1-5H3,(H,30,31)/t20-,21?,26+/m1/s1
InChIKeyHHEHZGFYDLMIED-UINWPXKOSA-N
MW573.65 g/mol
LogP2.53
Rot. Bonds5

About tert-butyl (3R,4R)-4-(cyanomethyl)-4-[3-[4-(dimethylsulfamoyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]-3-fluoropiperidine-1-carboxylate

tert-butyl (3R,4R)-4-(cyanomethyl)-4-[3-[4-(dimethylsulfamoyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]-3-fluoropiperidine-1-carboxylate (PubChem CID 146011741) has the molecular formula C26H32FN7O5S and a molecular weight of 573.65 g/mol. Its IUPAC name is tert-butyl (3R,4R)-4-(cyanomethyl)-4-[3-[4-(dimethylsulfamoyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-4-(cyanomethyl)-4-[3-[4-(dimethylsulfamoyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]-3-fluoropiperidine-1-carboxylate
PubChem CID146011741
Molecular FormulaC26H32FN7O5S
Molecular Weight573.65 g/mol
Exact Mass573.22
IUPAC Nametert-butyl (3R,4R)-4-(cyanomethyl)-4-[3-[4-(dimethylsulfamoyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]-3-fluoropiperidine-1-carboxylate
SMILESCN(C)S(=O)(=O)c1ccc(/N=C2\NN([C@@]3(CC#N)CCN(C(=O)OC(C)(C)C)C[C@H]3F)C3=CC=NC(=O)C32)cc1
InChIInChI=1S/C26H32FN7O5S/c1-25(2,3)39-24(36)33-15-12-26(11-13-28,20(27)16-33)34-19-10-14-29-23(35)21(19)22(31-34)30-17-6-8-18(9-7-17)40(37,38)32(4)5/h6-10,14,20-21H,11-12,15-16H2,1-5H3,(H,30,31)/t20-,21?,26+/m1/s1
InChIKeyHHEHZGFYDLMIED-UINWPXKOSA-N
XLogP2.53
TPSA147.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.65
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-4-(cyanomethyl)-4-[3-[4-(dimethylsulfamoyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-4-(cyanomethyl)-4-[3-[4-(dimethylsulfamoyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]-3-fluoropiperidine-1-carboxylate (CID 146011741) is tert-butyl (3R,4R)-4-(cyanomethyl)-4-[3-[4-(dimethylsulfamoyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-4-(cyanomethyl)-4-[3-[4-(dimethylsulfamoyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-4-(cyanomethyl)-4-[3-[4-(dimethylsulfamoyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]-3-fluoropiperidine-1-carboxylate is CN(C)S(=O)(=O)c1ccc(/N=C2\NN([C@@]3(CC#N)CCN(C(=O)OC(C)(C)C)C[C@H]3F)C3=CC=NC(=O)C32)cc1.
What is the InChIKey of tert-butyl (3R,4R)-4-(cyanomethyl)-4-[3-[4-(dimethylsulfamoyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]-3-fluoropiperidine-1-carboxylate?
The InChIKey is HHEHZGFYDLMIED-UINWPXKOSA-N. The full InChI is InChI=1S/C26H32FN7O5S/c1-25(2,3)39-24(36)33-15-12-26(11-13-28,20(27)16-33)34-19-10-14-29-23(35)21(19)22(31-34)30-17-6-8-18(9-7-17)40(37,38)32(4)5/h6-10,14,20-21H,11-12,15-16H2,1-5H3,(H,30,31)/t20-,21?,26+/m1/s1.
What are the key properties of tert-butyl (3R,4R)-4-(cyanomethyl)-4-[3-[4-(dimethylsulfamoyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]-3-fluoropiperidine-1-carboxylate?
tert-butyl (3R,4R)-4-(cyanomethyl)-4-[3-[4-(dimethylsulfamoyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]-3-fluoropiperidine-1-carboxylate has a molecular weight of 573.65 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-4-(cyanomethyl)-4-[3-[4-(dimethylsulfamoyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 146011741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).