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

C28H35N7O5S — CID 146011971

IUPACtert-butyl 4-(cyanomethyl)-4-[3-[4-(cyclopropylmethylsulfamoyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC#N)(N2N/C(=N\c3ccc(S(=O)(=O)NCC4CC4)cc3)C3C(=O)N=CC=C32)CC1
InChIInChI=1S/C28H35N7O5S/c1-27(2,3)40-26(37)34-16-12-28(11-14-29,13-17-34)35-22-10-15-30-25(36)23(22)24(33-35)32-20-6-8-21(9-7-20)41(38,39)31-18-19-4-5-19/h6-10,15,19,23,31H,4-5,11-13,16-18H2,1-3H3,(H,32,33)
InChIKeyZIBRPZMHKDTKTM-UHFFFAOYSA-N
MW581.70 g/mol
LogP3.02
Rot. Bonds7

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

tert-butyl 4-(cyanomethyl)-4-[3-[4-(cyclopropylmethylsulfamoyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate (PubChem CID 146011971) has the molecular formula C28H35N7O5S and a molecular weight of 581.70 g/mol. Its IUPAC name is tert-butyl 4-(cyanomethyl)-4-[3-[4-(cyclopropylmethylsulfamoyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(cyanomethyl)-4-[3-[4-(cyclopropylmethylsulfamoyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
PubChem CID146011971
Molecular FormulaC28H35N7O5S
Molecular Weight581.70 g/mol
Exact Mass581.24
IUPAC Nametert-butyl 4-(cyanomethyl)-4-[3-[4-(cyclopropylmethylsulfamoyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC#N)(N2N/C(=N\c3ccc(S(=O)(=O)NCC4CC4)cc3)C3C(=O)N=CC=C32)CC1
InChIInChI=1S/C28H35N7O5S/c1-27(2,3)40-26(37)34-16-12-28(11-14-29,13-17-34)35-22-10-15-30-25(36)23(22)24(33-35)32-20-6-8-21(9-7-20)41(38,39)31-18-19-4-5-19/h6-10,15,19,23,31H,4-5,11-13,16-18H2,1-3H3,(H,32,33)
InChIKeyZIBRPZMHKDTKTM-UHFFFAOYSA-N
XLogP3.02
TPSA156.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.70
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 4-(cyanomethyl)-4-[3-[4-(cyclopropylmethylsulfamoyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(cyanomethyl)-4-[3-[4-(cyclopropylmethylsulfamoyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(cyanomethyl)-4-[3-[4-(cyclopropylmethylsulfamoyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate (CID 146011971) is tert-butyl 4-(cyanomethyl)-4-[3-[4-(cyclopropylmethylsulfamoyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(cyanomethyl)-4-[3-[4-(cyclopropylmethylsulfamoyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(cyanomethyl)-4-[3-[4-(cyclopropylmethylsulfamoyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC#N)(N2N/C(=N\c3ccc(S(=O)(=O)NCC4CC4)cc3)C3C(=O)N=CC=C32)CC1.
What is the InChIKey of tert-butyl 4-(cyanomethyl)-4-[3-[4-(cyclopropylmethylsulfamoyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?
The InChIKey is ZIBRPZMHKDTKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O5S/c1-27(2,3)40-26(37)34-16-12-28(11-14-29,13-17-34)35-22-10-15-30-25(36)23(22)24(33-35)32-20-6-8-21(9-7-20)41(38,39)31-18-19-4-5-19/h6-10,15,19,23,31H,4-5,11-13,16-18H2,1-3H3,(H,32,33).
What are the key properties of tert-butyl 4-(cyanomethyl)-4-[3-[4-(cyclopropylmethylsulfamoyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-(cyanomethyl)-4-[3-[4-(cyclopropylmethylsulfamoyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate has a molecular weight of 581.70 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(cyanomethyl)-4-[3-[4-(cyclopropylmethylsulfamoyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 146011971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).