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

C28H34FN7O5S — CID 146011977

IUPACtert-butyl 4-(cyanomethyl)-4-[3-[4-(cyclopropylmethylsulfamoyl)-3-fluorophenyl]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)c(F)c3)C3C(=O)N=CC=C32)CC1
InChIInChI=1S/C28H34FN7O5S/c1-27(2,3)41-26(38)35-14-10-28(9-12-30,11-15-35)36-21-8-13-31-25(37)23(21)24(34-36)33-19-6-7-22(20(29)16-19)42(39,40)32-17-18-4-5-18/h6-8,13,16,18,23,32H,4-5,9-11,14-15,17H2,1-3H3,(H,33,34)
InChIKeyOASHYYXFMTUYMM-UHFFFAOYSA-N
MW599.69 g/mol
LogP3.16
Rot. Bonds7

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

tert-butyl 4-(cyanomethyl)-4-[3-[4-(cyclopropylmethylsulfamoyl)-3-fluorophenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate (PubChem CID 146011977) has the molecular formula C28H34FN7O5S and a molecular weight of 599.69 g/mol. Its IUPAC name is tert-butyl 4-(cyanomethyl)-4-[3-[4-(cyclopropylmethylsulfamoyl)-3-fluorophenyl]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)-3-fluorophenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
PubChem CID146011977
Molecular FormulaC28H34FN7O5S
Molecular Weight599.69 g/mol
Exact Mass599.23
IUPAC Nametert-butyl 4-(cyanomethyl)-4-[3-[4-(cyclopropylmethylsulfamoyl)-3-fluorophenyl]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)c(F)c3)C3C(=O)N=CC=C32)CC1
InChIInChI=1S/C28H34FN7O5S/c1-27(2,3)41-26(38)35-14-10-28(9-12-30,11-15-35)36-21-8-13-31-25(37)23(21)24(34-36)33-19-6-7-22(20(29)16-19)42(39,40)32-17-18-4-5-18/h6-8,13,16,18,23,32H,4-5,9-11,14-15,17H2,1-3H3,(H,33,34)
InChIKeyOASHYYXFMTUYMM-UHFFFAOYSA-N
XLogP3.16
TPSA156.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.69
LogP ≤ 53.16
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)-3-fluorophenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

US9957264, Example 5-9
CID 146011732
US9957264, Example 5-15
CID 146011738
US9957264, Example 5-16
CID 146011739
US9957264, Example 5-17
CID 146011740
US9957264, Example 5-18
CID 146011741
US9957264, Example 5-19
CID 146011742
US9957264, Example 5-22
CID 146011745
US9957264, Example 5-24
CID 146011747
US9957264, Example 5-25
CID 146011748
US9957264, Example 5-295
CID 146011976
US9957264, Example 9-2
CID 146012000
US9957264, Example 9-7
CID 146012005

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(cyanomethyl)-4-[3-[4-(cyclopropylmethylsulfamoyl)-3-fluorophenyl]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)-3-fluorophenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate (CID 146011977) is tert-butyl 4-(cyanomethyl)-4-[3-[4-(cyclopropylmethylsulfamoyl)-3-fluorophenyl]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)-3-fluorophenyl]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)-3-fluorophenyl]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)c(F)c3)C3C(=O)N=CC=C32)CC1.
What is the InChIKey of tert-butyl 4-(cyanomethyl)-4-[3-[4-(cyclopropylmethylsulfamoyl)-3-fluorophenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?
The InChIKey is OASHYYXFMTUYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN7O5S/c1-27(2,3)41-26(38)35-14-10-28(9-12-30,11-15-35)36-21-8-13-31-25(37)23(21)24(34-36)33-19-6-7-22(20(29)16-19)42(39,40)32-17-18-4-5-18/h6-8,13,16,18,23,32H,4-5,9-11,14-15,17H2,1-3H3,(H,33,34).
What are the key properties of tert-butyl 4-(cyanomethyl)-4-[3-[4-(cyclopropylmethylsulfamoyl)-3-fluorophenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-(cyanomethyl)-4-[3-[4-(cyclopropylmethylsulfamoyl)-3-fluorophenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate has a molecular weight of 599.69 g/mol, XLogP of 3.16, 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)-3-fluorophenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 146011977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).