tert-butyl 4-(cyanomethyl)-4-[4-oxo-3-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]imino]-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate

C28H30F3N7O4 — CID 146011728

IUPACtert-butyl 4-(cyanomethyl)-4-[4-oxo-3-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]imino]-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC#N)(N2N/C(=N\c3ccc4c(c3)CN(CC(F)(F)F)C4=O)C3C(=O)N=CC=C32)CC1
InChIInChI=1S/C28H30F3N7O4/c1-26(2,3)42-25(41)36-12-8-27(7-10-32,9-13-36)38-20-6-11-33-23(39)21(20)22(35-38)34-18-4-5-19-17(14-18)15-37(24(19)40)16-28(29,30)31/h4-6,11,14,21H,7-9,12-13,15-16H2,1-3H3,(H,34,35)
InChIKeyIKRVTERHEMPDRQ-UHFFFAOYSA-N
MW585.59 g/mol
LogP3.85
Rot. Bonds4

About tert-butyl 4-(cyanomethyl)-4-[4-oxo-3-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]imino]-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate

tert-butyl 4-(cyanomethyl)-4-[4-oxo-3-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]imino]-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate (PubChem CID 146011728) has the molecular formula C28H30F3N7O4 and a molecular weight of 585.59 g/mol. Its IUPAC name is tert-butyl 4-(cyanomethyl)-4-[4-oxo-3-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]imino]-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(cyanomethyl)-4-[4-oxo-3-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]imino]-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
PubChem CID146011728
Molecular FormulaC28H30F3N7O4
Molecular Weight585.59 g/mol
Exact Mass585.23
IUPAC Nametert-butyl 4-(cyanomethyl)-4-[4-oxo-3-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]imino]-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC#N)(N2N/C(=N\c3ccc4c(c3)CN(CC(F)(F)F)C4=O)C3C(=O)N=CC=C32)CC1
InChIInChI=1S/C28H30F3N7O4/c1-26(2,3)42-25(41)36-12-8-27(7-10-32,9-13-36)38-20-6-11-33-23(39)21(20)22(35-38)34-18-4-5-19-17(14-18)15-37(24(19)40)16-28(29,30)31/h4-6,11,14,21H,7-9,12-13,15-16H2,1-3H3,(H,34,35)
InChIKeyIKRVTERHEMPDRQ-UHFFFAOYSA-N
XLogP3.85
TPSA130.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.59
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 4-(cyanomethyl)-4-[4-oxo-3-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]imino]-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

US10072025, Example 3-1
CID 136214485
2-[(2-cyanocyclohexyl)methylidene]-5-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]imino]-1H-pyrazol-2-ium-4-carboxamide
CID 137043208
tert-butyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
CID 137288602
4-[[4-(cyanomethyl)-1-prop-1-en-2-ylpiperidin-4-yl]amino]-2-oxo-N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-1H-pyridine-3-carboximidamide;ethane;propane
CID 144713336
4-[[4-(cyanomethyl)-1-prop-1-en-2-ylpiperidin-4-yl]amino]-2-oxo-N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-1H-pyridine-3-carboximidamide
CID 144713337

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(cyanomethyl)-4-[4-oxo-3-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]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-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]imino]-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate (CID 146011728) is tert-butyl 4-(cyanomethyl)-4-[4-oxo-3-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]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-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]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-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]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\c3ccc4c(c3)CN(CC(F)(F)F)C4=O)C3C(=O)N=CC=C32)CC1.
What is the InChIKey of tert-butyl 4-(cyanomethyl)-4-[4-oxo-3-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]imino]-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?
The InChIKey is IKRVTERHEMPDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N7O4/c1-26(2,3)42-25(41)36-12-8-27(7-10-32,9-13-36)38-20-6-11-33-23(39)21(20)22(35-38)34-18-4-5-19-17(14-18)15-37(24(19)40)16-28(29,30)31/h4-6,11,14,21H,7-9,12-13,15-16H2,1-3H3,(H,34,35).
What are the key properties of tert-butyl 4-(cyanomethyl)-4-[4-oxo-3-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]imino]-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-(cyanomethyl)-4-[4-oxo-3-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]imino]-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate has a molecular weight of 585.59 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(cyanomethyl)-4-[4-oxo-3-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]imino]-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 146011728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).