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

C24H27FN6O3 — CID 146011742

IUPACtert-butyl (3R,4R)-4-(cyanomethyl)-3-fluoro-4-(4-oxo-3-phenylimino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@](CC#N)(N2N/C(=N\c3ccccc3)C3C(=O)N=CC=C32)[C@H](F)C1
InChIInChI=1S/C24H27FN6O3/c1-23(2,3)34-22(33)30-14-11-24(10-12-26,18(25)15-30)31-17-9-13-27-21(32)19(17)20(29-31)28-16-7-5-4-6-8-16/h4-9,13,18-19H,10-11,14-15H2,1-3H3,(H,28,29)/t18-,19?,24+/m1/s1
InChIKeyDUFQAXNKSSIJOP-IIUALNLXSA-N
MW466.52 g/mol
LogP3.28
Rot. Bonds3

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

tert-butyl (3R,4R)-4-(cyanomethyl)-3-fluoro-4-(4-oxo-3-phenylimino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl)piperidine-1-carboxylate (PubChem CID 146011742) has the molecular formula C24H27FN6O3 and a molecular weight of 466.52 g/mol. Its IUPAC name is tert-butyl (3R,4R)-4-(cyanomethyl)-3-fluoro-4-(4-oxo-3-phenylimino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-4-(cyanomethyl)-3-fluoro-4-(4-oxo-3-phenylimino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl)piperidine-1-carboxylate
PubChem CID146011742
Molecular FormulaC24H27FN6O3
Molecular Weight466.52 g/mol
Exact Mass466.21
IUPAC Nametert-butyl (3R,4R)-4-(cyanomethyl)-3-fluoro-4-(4-oxo-3-phenylimino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@](CC#N)(N2N/C(=N\c3ccccc3)C3C(=O)N=CC=C32)[C@H](F)C1
InChIInChI=1S/C24H27FN6O3/c1-23(2,3)34-22(33)30-14-11-24(10-12-26,18(25)15-30)31-17-9-13-27-21(32)19(17)20(29-31)28-16-7-5-4-6-8-16/h4-9,13,18-19H,10-11,14-15H2,1-3H3,(H,28,29)/t18-,19?,24+/m1/s1
InChIKeyDUFQAXNKSSIJOP-IIUALNLXSA-N
XLogP3.28
TPSA110.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (3R,4R)-4-(cyanomethyl)-3-fluoro-4-(4-oxo-3-phenylimino-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 (3R,4R)-4-(cyanomethyl)-3-fluoro-4-(4-oxo-3-phenylimino-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-(4-oxo-3-phenylimino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl)piperidine-1-carboxylate (CID 146011742) is tert-butyl (3R,4R)-4-(cyanomethyl)-3-fluoro-4-(4-oxo-3-phenylimino-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-(4-oxo-3-phenylimino-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-(4-oxo-3-phenylimino-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\c3ccccc3)C3C(=O)N=CC=C32)[C@H](F)C1.
What is the InChIKey of tert-butyl (3R,4R)-4-(cyanomethyl)-3-fluoro-4-(4-oxo-3-phenylimino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl)piperidine-1-carboxylate?
The InChIKey is DUFQAXNKSSIJOP-IIUALNLXSA-N. The full InChI is InChI=1S/C24H27FN6O3/c1-23(2,3)34-22(33)30-14-11-24(10-12-26,18(25)15-30)31-17-9-13-27-21(32)19(17)20(29-31)28-16-7-5-4-6-8-16/h4-9,13,18-19H,10-11,14-15H2,1-3H3,(H,28,29)/t18-,19?,24+/m1/s1.
What are the key properties of tert-butyl (3R,4R)-4-(cyanomethyl)-3-fluoro-4-(4-oxo-3-phenylimino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl)piperidine-1-carboxylate?
tert-butyl (3R,4R)-4-(cyanomethyl)-3-fluoro-4-(4-oxo-3-phenylimino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl)piperidine-1-carboxylate has a molecular weight of 466.52 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-4-(cyanomethyl)-3-fluoro-4-(4-oxo-3-phenylimino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 146011742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).