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

C25H27F3N6O3 — CID 146011731

IUPACtert-butyl 4-(cyanomethyl)-4-[4-oxo-3-[4-(trifluoromethyl)phenyl]imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC#N)(N2N/C(=N\c3ccc(C(F)(F)F)cc3)C3C(=O)N=CC=C32)CC1
InChIInChI=1S/C25H27F3N6O3/c1-23(2,3)37-22(36)33-14-10-24(9-12-29,11-15-33)34-18-8-13-30-21(35)19(18)20(32-34)31-17-6-4-16(5-7-17)25(26,27)28/h4-8,13,19H,9-11,14-15H2,1-3H3,(H,31,32)
InChIKeyBFAGZTCVLDWDMK-UHFFFAOYSA-N
MW516.52 g/mol
LogP4.35
Rot. Bonds3

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

tert-butyl 4-(cyanomethyl)-4-[4-oxo-3-[4-(trifluoromethyl)phenyl]imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate (PubChem CID 146011731) has the molecular formula C25H27F3N6O3 and a molecular weight of 516.52 g/mol. Its IUPAC name is tert-butyl 4-(cyanomethyl)-4-[4-oxo-3-[4-(trifluoromethyl)phenyl]imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(cyanomethyl)-4-[4-oxo-3-[4-(trifluoromethyl)phenyl]imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
PubChem CID146011731
Molecular FormulaC25H27F3N6O3
Molecular Weight516.52 g/mol
Exact Mass516.21
IUPAC Nametert-butyl 4-(cyanomethyl)-4-[4-oxo-3-[4-(trifluoromethyl)phenyl]imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC#N)(N2N/C(=N\c3ccc(C(F)(F)F)cc3)C3C(=O)N=CC=C32)CC1
InChIInChI=1S/C25H27F3N6O3/c1-23(2,3)37-22(36)33-14-10-24(9-12-29,11-15-33)34-18-8-13-30-21(35)19(18)20(32-34)31-17-6-4-16(5-7-17)25(26,27)28/h4-8,13,19H,9-11,14-15H2,1-3H3,(H,31,32)
InChIKeyBFAGZTCVLDWDMK-UHFFFAOYSA-N
XLogP4.35
TPSA110.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.52
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

US9957264, Example 5-2
CID 146011725
US9957264, Example 5-3
CID 146011726
US9957264, Example 5-19
CID 146011742
US9957264, Example 5-20
CID 146011743
US9957264, Example 5-21
CID 146011744
2-[1-[3-[4-(1-Amino-2,2-difluoroethyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile
CID 138403543
cis-(1S,2S)-2-[3-[4-[1-(dimethylamino)-2,2,2-trifluoroethyl]phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 138403544
US9957264, Example 4-3
CID 146011723
US9957264, Example 5-7
CID 146011730
tert-butyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
CID 137288538
tert-butyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[4-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
CID 144712911
Tert-butyl 4-[(3-amino-2-carbamoyl-3-phenyliminopropylidene)amino]-4-(cyanomethyl)piperidine-1-carboxylate
CID 123353601

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(cyanomethyl)-4-[4-oxo-3-[4-(trifluoromethyl)phenyl]imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(cyanomethyl)-4-[4-oxo-3-[4-(trifluoromethyl)phenyl]imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate (CID 146011731) is tert-butyl 4-(cyanomethyl)-4-[4-oxo-3-[4-(trifluoromethyl)phenyl]imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(cyanomethyl)-4-[4-oxo-3-[4-(trifluoromethyl)phenyl]imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(cyanomethyl)-4-[4-oxo-3-[4-(trifluoromethyl)phenyl]imino-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(C(F)(F)F)cc3)C3C(=O)N=CC=C32)CC1.
What is the InChIKey of tert-butyl 4-(cyanomethyl)-4-[4-oxo-3-[4-(trifluoromethyl)phenyl]imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?
The InChIKey is BFAGZTCVLDWDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O3/c1-23(2,3)37-22(36)33-14-10-24(9-12-29,11-15-33)34-18-8-13-30-21(35)19(18)20(32-34)31-17-6-4-16(5-7-17)25(26,27)28/h4-8,13,19H,9-11,14-15H2,1-3H3,(H,31,32).
What are the key properties of tert-butyl 4-(cyanomethyl)-4-[4-oxo-3-[4-(trifluoromethyl)phenyl]imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-(cyanomethyl)-4-[4-oxo-3-[4-(trifluoromethyl)phenyl]imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate has a molecular weight of 516.52 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(cyanomethyl)-4-[4-oxo-3-[4-(trifluoromethyl)phenyl]imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 146011731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).