tert-butyl 4-[2-[3-[3-[(3-methylbut-2-enoylamino)methyl]-4-(trifluoromethyl)phenyl]-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]piperidine-1-carboxylate

C38H53F3N6O5 — CID 131953443

About tert-butyl 4-[2-[3-[3-[(3-methylbut-2-enoylamino)methyl]-4-(trifluoromethyl)phenyl]-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[3-[3-[(3-methylbut-2-enoylamino)methyl]-4-(trifluoromethyl)phenyl]-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]piperidine-1-carboxylate (PubChem CID 131953443) has the molecular formula C38H53F3N6O5 and a molecular weight of 730.87 g/mol. Its IUPAC name is tert-butyl 4-[2-[3-[3-[(3-methylbut-2-enoylamino)methyl]-4-(trifluoromethyl)phenyl]-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[3-[3-[(3-methylbut-2-enoylamino)methyl]-4-(trifluoromethyl)phenyl]-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]piperidine-1-carboxylate
• PubChem CID: 131953443
• Molecular Formula: C38H53F3N6O5
• Molecular Weight: 730.87 g/mol
• Exact Mass: 730.40
• IUPAC Name: tert-butyl 4-[2-[3-[3-[(3-methylbut-2-enoylamino)methyl]-4-(trifluoromethyl)phenyl]-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]piperidine-1-carboxylate
• SMILES: CC(C)=CC(=O)NCc1cc(-c2nn(CCCN3CCOCC3)c3c2CN(C(=O)CC2CCN(C(=O)OC(C)(C)C)CC2)CC3)ccc1C(F)(F)F
• InChI: InChI=1S/C38H53F3N6O5/c1-26(2)21-33(48)42-24-29-23-28(7-8-31(29)38(39,40)41)35-30-25-46(16-11-32(30)47(43-35)13-6-12-44-17-19-51-20-18-44)34(49)22-27-9-14-45(15-10-27)36(50)52-37(3,4)5/h7-8,21,23,27H,6,9-20,22,24-25H2,1-5H3,(H,42,48)
• InChIKey: VGHVCBNZEGIXOJ-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 109.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.87
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[3-[3-[(3-methylbut-2-enoylamino)methyl]-4-(trifluoromethyl)phenyl]-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[3-[3-[(3-methylbut-2-enoylamino)methyl]-4-(trifluoromethyl)phenyl]-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]piperidine-1-carboxylate (CID 131953443) is tert-butyl 4-[2-[3-[3-[(3-methylbut-2-enoylamino)methyl]-4-(trifluoromethyl)phenyl]-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[3-[3-[(3-methylbut-2-enoylamino)methyl]-4-(trifluoromethyl)phenyl]-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[3-[3-[(3-methylbut-2-enoylamino)methyl]-4-(trifluoromethyl)phenyl]-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]piperidine-1-carboxylate is CC(C)=CC(=O)NCc1cc(-c2nn(CCCN3CCOCC3)c3c2CN(C(=O)CC2CCN(C(=O)OC(C)(C)C)CC2)CC3)ccc1C(F)(F)F.

What is the InChIKey of tert-butyl 4-[2-[3-[3-[(3-methylbut-2-enoylamino)methyl]-4-(trifluoromethyl)phenyl]-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]piperidine-1-carboxylate?

The InChIKey is VGHVCBNZEGIXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H53F3N6O5/c1-26(2)21-33(48)42-24-29-23-28(7-8-31(29)38(39,40)41)35-30-25-46(16-11-32(30)47(43-35)13-6-12-44-17-19-51-20-18-44)34(49)22-27-9-14-45(15-10-27)36(50)52-37(3,4)5/h7-8,21,23,27H,6,9-20,22,24-25H2,1-5H3,(H,42,48).

What are the key properties of tert-butyl 4-[2-[3-[3-[(3-methylbut-2-enoylamino)methyl]-4-(trifluoromethyl)phenyl]-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]piperidine-1-carboxylate?

tert-butyl 4-[2-[3-[3-[(3-methylbut-2-enoylamino)methyl]-4-(trifluoromethyl)phenyl]-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]piperidine-1-carboxylate has a molecular weight of 730.87 g/mol, XLogP of 5.80, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[3-[3-[(3-methylbut-2-enoylamino)methyl]-4-(trifluoromethyl)phenyl]-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]piperidine-1-carboxylate is sourced from PubChem (CID 131953443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).