tert-butyl 4-(cyanomethyl)-4-[4-oxo-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate

C24H27F5N6O3S — CID 146011730

About tert-butyl 4-(cyanomethyl)-4-[4-oxo-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate

tert-butyl 4-(cyanomethyl)-4-[4-oxo-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate (PubChem CID 146011730) has the molecular formula C24H27F5N6O3S and a molecular weight of 574.58 g/mol. Its IUPAC name is tert-butyl 4-(cyanomethyl)-4-[4-oxo-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-(cyanomethyl)-4-[4-oxo-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
• PubChem CID: 146011730
• Molecular Formula: C24H27F5N6O3S
• Molecular Weight: 574.58 g/mol
• Exact Mass: 574.18
• IUPAC Name: tert-butyl 4-(cyanomethyl)-4-[4-oxo-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(CC#N)(N2N/C(=N\c3ccc(S(F)(F)(F)(F)F)cc3)C3C(=O)N=CC=C32)CC1
• InChI: InChI=1S/C24H27F5N6O3S/c1-23(2,3)38-22(37)34-14-10-24(9-12-30,11-15-34)35-18-8-13-31-21(36)19(18)20(33-35)32-16-4-6-17(7-5-16)39(25,26,27,28)29/h4-8,13,19H,9-11,14-15H2,1-3H3,(H,32,33)
• InChIKey: NXAOPOHWPYNELW-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 110.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.58
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(cyanomethyl)-4-[4-oxo-3-[4-(pentafluoro-λ6-sulfanyl)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-(pentafluoro-λ6-sulfanyl)phenyl]imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate (CID 146011730) is tert-butyl 4-(cyanomethyl)-4-[4-oxo-3-[4-(pentafluoro-λ6-sulfanyl)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-(pentafluoro-λ6-sulfanyl)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-(pentafluoro-λ6-sulfanyl)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(S(F)(F)(F)(F)F)cc3)C3C(=O)N=CC=C32)CC1.

What is the InChIKey of tert-butyl 4-(cyanomethyl)-4-[4-oxo-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?

The InChIKey is NXAOPOHWPYNELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F5N6O3S/c1-23(2,3)38-22(37)34-14-10-24(9-12-30,11-15-34)35-18-8-13-31-21(36)19(18)20(33-35)32-16-4-6-17(7-5-16)39(25,26,27,28)29/h4-8,13,19H,9-11,14-15H2,1-3H3,(H,32,33).

What are the key properties of tert-butyl 4-(cyanomethyl)-4-[4-oxo-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?

tert-butyl 4-(cyanomethyl)-4-[4-oxo-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate has a molecular weight of 574.58 g/mol, XLogP of 5.99, 4 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-(pentafluoro-λ6-sulfanyl)phenyl]imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 146011730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).