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

C25H28F3N7O5S — CID 146012037

IUPAC1,1,1-trifluoropropan-2-yl 4-(cyanomethyl)-4-[3-[4-(dimethylsulfamoyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
SMILESCC(OC(=O)N1CCC(CC#N)(N2N/C(=N\c3ccc(S(=O)(=O)N(C)C)cc3)C3C(=O)N=CC=C32)CC1)C(F)(F)F
InChIInChI=1S/C25H28F3N7O5S/c1-16(25(26,27)28)40-23(37)34-14-10-24(9-12-29,11-15-34)35-19-8-13-30-22(36)20(19)21(32-35)31-17-4-6-18(7-5-17)41(38,39)33(2)3/h4-8,13,16,20H,9-11,14-15H2,1-3H3,(H,31,32)
InChIKeyAONHRXOYRGNHPX-UHFFFAOYSA-N
MW595.60 g/mol
LogP2.73
Rot. Bonds6

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

1,1,1-trifluoropropan-2-yl 4-(cyanomethyl)-4-[3-[4-(dimethylsulfamoyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate (PubChem CID 146012037) has the molecular formula C25H28F3N7O5S and a molecular weight of 595.60 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-2-yl 4-(cyanomethyl)-4-[3-[4-(dimethylsulfamoyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name1,1,1-trifluoropropan-2-yl 4-(cyanomethyl)-4-[3-[4-(dimethylsulfamoyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
PubChem CID146012037
Molecular FormulaC25H28F3N7O5S
Molecular Weight595.60 g/mol
Exact Mass595.18
IUPAC Name1,1,1-trifluoropropan-2-yl 4-(cyanomethyl)-4-[3-[4-(dimethylsulfamoyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
SMILESCC(OC(=O)N1CCC(CC#N)(N2N/C(=N\c3ccc(S(=O)(=O)N(C)C)cc3)C3C(=O)N=CC=C32)CC1)C(F)(F)F
InChIInChI=1S/C25H28F3N7O5S/c1-16(25(26,27)28)40-23(37)34-14-10-24(9-12-29,11-15-34)35-19-8-13-30-22(36)20(19)21(32-35)31-17-4-6-18(7-5-17)41(38,39)33(2)3/h4-8,13,16,20H,9-11,14-15H2,1-3H3,(H,31,32)
InChIKeyAONHRXOYRGNHPX-UHFFFAOYSA-N
XLogP2.73
TPSA147.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.60
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1,1,1-trifluoropropan-2-yl 4-(cyanomethyl)-4-[3-[4-(dimethylsulfamoyl)phenyl]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 5-296
CID 146011977
US9957264, Example 9-2
CID 146012000

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoropropan-2-yl 4-(cyanomethyl)-4-[3-[4-(dimethylsulfamoyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?
The IUPAC name of 1,1,1-trifluoropropan-2-yl 4-(cyanomethyl)-4-[3-[4-(dimethylsulfamoyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate (CID 146012037) is 1,1,1-trifluoropropan-2-yl 4-(cyanomethyl)-4-[3-[4-(dimethylsulfamoyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for 1,1,1-trifluoropropan-2-yl 4-(cyanomethyl)-4-[3-[4-(dimethylsulfamoyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for 1,1,1-trifluoropropan-2-yl 4-(cyanomethyl)-4-[3-[4-(dimethylsulfamoyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate is CC(OC(=O)N1CCC(CC#N)(N2N/C(=N\c3ccc(S(=O)(=O)N(C)C)cc3)C3C(=O)N=CC=C32)CC1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoropropan-2-yl 4-(cyanomethyl)-4-[3-[4-(dimethylsulfamoyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?
The InChIKey is AONHRXOYRGNHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N7O5S/c1-16(25(26,27)28)40-23(37)34-14-10-24(9-12-29,11-15-34)35-19-8-13-30-22(36)20(19)21(32-35)31-17-4-6-18(7-5-17)41(38,39)33(2)3/h4-8,13,16,20H,9-11,14-15H2,1-3H3,(H,31,32).
What are the key properties of 1,1,1-trifluoropropan-2-yl 4-(cyanomethyl)-4-[3-[4-(dimethylsulfamoyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?
1,1,1-trifluoropropan-2-yl 4-(cyanomethyl)-4-[3-[4-(dimethylsulfamoyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate has a molecular weight of 595.60 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoropropan-2-yl 4-(cyanomethyl)-4-[3-[4-(dimethylsulfamoyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 146012037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).