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

C26H28F4N6O4 — CID 146011743

IUPACtert-butyl (3R,4R)-4-(cyanomethyl)-3-fluoro-4-[4-oxo-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]imino-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([C@H](O)C(F)(F)F)cc3)C3C(=O)N=CC=C32)[C@H](F)C1
InChIInChI=1S/C26H28F4N6O4/c1-24(2,3)40-23(39)35-13-10-25(9-11-31,18(27)14-35)36-17-8-12-32-22(38)19(17)21(34-36)33-16-6-4-15(5-7-16)20(37)26(28,29)30/h4-8,12,18-20,37H,9-10,13-14H2,1-3H3,(H,33,34)/t18-,19?,20+,25+/m1/s1
InChIKeyCNYORZPGJXLJRF-DLTUQCNGSA-N
MW564.54 g/mol
LogP3.87
Rot. Bonds4

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

tert-butyl (3R,4R)-4-(cyanomethyl)-3-fluoro-4-[4-oxo-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate (PubChem CID 146011743) has the molecular formula C26H28F4N6O4 and a molecular weight of 564.54 g/mol. Its IUPAC name is tert-butyl (3R,4R)-4-(cyanomethyl)-3-fluoro-4-[4-oxo-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]imino-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-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
PubChem CID146011743
Molecular FormulaC26H28F4N6O4
Molecular Weight564.54 g/mol
Exact Mass564.21
IUPAC Nametert-butyl (3R,4R)-4-(cyanomethyl)-3-fluoro-4-[4-oxo-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]imino-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([C@H](O)C(F)(F)F)cc3)C3C(=O)N=CC=C32)[C@H](F)C1
InChIInChI=1S/C26H28F4N6O4/c1-24(2,3)40-23(39)35-13-10-25(9-11-31,18(27)14-35)36-17-8-12-32-22(38)19(17)21(34-36)33-16-6-4-15(5-7-16)20(37)26(28,29)30/h4-8,12,18-20,37H,9-10,13-14H2,1-3H3,(H,33,34)/t18-,19?,20+,25+/m1/s1
InChIKeyCNYORZPGJXLJRF-DLTUQCNGSA-N
XLogP3.87
TPSA130.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.54
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-(cyanomethyl)-4-[4-oxo-3-(4-piperidin-1-ylsulfonylphenyl)imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
CID 146011974
tert-butyl 3-(cyanomethyl)-3-(3-cyclopropylimino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl)azetidine-1-carboxylate
CID 146011720
tert-butyl (2S,5R)-5-(cyanomethyl)-5-[3-(4-methylsulfonylphenyl)imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate
CID 146011757
tert-butyl 4-(cyanomethyl)-4-[4-oxo-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
CID 136950434
tert-butyl 4-[(3R)-3-(4-fluorophenyl)-3-hydroxypropyl]piperidine-1-carboxylate
CID 139510208
tert-butyl (3S,4R)-4-(aminomethyl)-3-fluoro-4-methylpiperidine-1-carboxylate
CID 99770654
tert-butyl 3-fluoro-4-hydroxy-4-(trifluoromethyl)piperidine-1-carboxylate
CID 129320024
tert-butyl 4-(cyanomethyl)-4-methoxypiperidine-1-carboxylate
CID 101392924
tert-butyl 4-[4-(2-cyanoethyl)phenyl]-4-fluoropiperidine-1-carboxylate
CID 144901133
tert-butyl (3S,4R)-4-(3-anilino-4-carbamoylpyrazol-1-yl)-4-(cyanomethyl)-3-methylpiperidine-1-carboxylate
CID 89473704
tert-butyl 4-[(2R)-2-amino-2-(4-fluorophenyl)ethyl]piperidine-1-carboxylate
CID 124926593
tert-butyl 4-[(2S)-2-amino-2-(4-fluorophenyl)ethyl]piperidine-1-carboxylate
CID 124926592

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-4-(cyanomethyl)-3-fluoro-4-[4-oxo-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]imino-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-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate (CID 146011743) is tert-butyl (3R,4R)-4-(cyanomethyl)-3-fluoro-4-[4-oxo-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]imino-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-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]imino-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-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]imino-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([C@H](O)C(F)(F)F)cc3)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-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?
The InChIKey is CNYORZPGJXLJRF-DLTUQCNGSA-N. The full InChI is InChI=1S/C26H28F4N6O4/c1-24(2,3)40-23(39)35-13-10-25(9-11-31,18(27)14-35)36-17-8-12-32-22(38)19(17)21(34-36)33-16-6-4-15(5-7-16)20(37)26(28,29)30/h4-8,12,18-20,37H,9-10,13-14H2,1-3H3,(H,33,34)/t18-,19?,20+,25+/m1/s1.
What are the key properties of tert-butyl (3R,4R)-4-(cyanomethyl)-3-fluoro-4-[4-oxo-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?
tert-butyl (3R,4R)-4-(cyanomethyl)-3-fluoro-4-[4-oxo-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate has a molecular weight of 564.54 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-4-(cyanomethyl)-3-fluoro-4-[4-oxo-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 146011743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).