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

C25H29FN6O5S — CID 146011740

IUPACtert-butyl (3R,4R)-4-(cyanomethyl)-3-fluoro-4-[3-(4-methylsulfonylphenyl)imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@](CC#N)(N2N/C(=N\c3ccc(S(C)(=O)=O)cc3)C3C(=O)N=CC=C32)[C@H](F)C1
InChIInChI=1S/C25H29FN6O5S/c1-24(2,3)37-23(34)31-14-11-25(10-12-27,19(26)15-31)32-18-9-13-28-22(33)20(18)21(30-32)29-16-5-7-17(8-6-16)38(4,35)36/h5-9,13,19-20H,10-11,14-15H2,1-4H3,(H,29,30)/t19-,20?,25+/m1/s1
InChIKeyYJPGBEDPPJVFTJ-QNXHCJBHSA-N
MW544.61 g/mol
LogP2.68
Rot. Bonds4

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

tert-butyl (3R,4R)-4-(cyanomethyl)-3-fluoro-4-[3-(4-methylsulfonylphenyl)imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate (PubChem CID 146011740) has the molecular formula C25H29FN6O5S and a molecular weight of 544.61 g/mol. Its IUPAC name is tert-butyl (3R,4R)-4-(cyanomethyl)-3-fluoro-4-[3-(4-methylsulfonylphenyl)imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-4-(cyanomethyl)-3-fluoro-4-[3-(4-methylsulfonylphenyl)imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
PubChem CID146011740
Molecular FormulaC25H29FN6O5S
Molecular Weight544.61 g/mol
Exact Mass544.19
IUPAC Nametert-butyl (3R,4R)-4-(cyanomethyl)-3-fluoro-4-[3-(4-methylsulfonylphenyl)imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@](CC#N)(N2N/C(=N\c3ccc(S(C)(=O)=O)cc3)C3C(=O)N=CC=C32)[C@H](F)C1
InChIInChI=1S/C25H29FN6O5S/c1-24(2,3)37-23(34)31-14-11-25(10-12-27,19(26)15-31)32-18-9-13-28-22(33)20(18)21(30-32)29-16-5-7-17(8-6-16)38(4,35)36/h5-9,13,19-20H,10-11,14-15H2,1-4H3,(H,29,30)/t19-,20?,25+/m1/s1
InChIKeyYJPGBEDPPJVFTJ-QNXHCJBHSA-N
XLogP2.68
TPSA144.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.61
LogP ≤ 52.68
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)-3-fluoro-4-[3-(4-methylsulfonylphenyl)imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-4-(cyanomethyl)-3-fluoro-4-[3-(4-methylsulfonylphenyl)imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate (CID 146011740) is tert-butyl (3R,4R)-4-(cyanomethyl)-3-fluoro-4-[3-(4-methylsulfonylphenyl)imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-4-(cyanomethyl)-3-fluoro-4-[3-(4-methylsulfonylphenyl)imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-4-(cyanomethyl)-3-fluoro-4-[3-(4-methylsulfonylphenyl)imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@](CC#N)(N2N/C(=N\c3ccc(S(C)(=O)=O)cc3)C3C(=O)N=CC=C32)[C@H](F)C1.
What is the InChIKey of tert-butyl (3R,4R)-4-(cyanomethyl)-3-fluoro-4-[3-(4-methylsulfonylphenyl)imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?
The InChIKey is YJPGBEDPPJVFTJ-QNXHCJBHSA-N. The full InChI is InChI=1S/C25H29FN6O5S/c1-24(2,3)37-23(34)31-14-11-25(10-12-27,19(26)15-31)32-18-9-13-28-22(33)20(18)21(30-32)29-16-5-7-17(8-6-16)38(4,35)36/h5-9,13,19-20H,10-11,14-15H2,1-4H3,(H,29,30)/t19-,20?,25+/m1/s1.
What are the key properties of tert-butyl (3R,4R)-4-(cyanomethyl)-3-fluoro-4-[3-(4-methylsulfonylphenyl)imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?
tert-butyl (3R,4R)-4-(cyanomethyl)-3-fluoro-4-[3-(4-methylsulfonylphenyl)imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate has a molecular weight of 544.61 g/mol, XLogP of 2.68, 4 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)-3-fluoro-4-[3-(4-methylsulfonylphenyl)imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 146011740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).