tert-butyl 2-[7-chloro-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-c]pyridin-3-yl]morpholine-4-carboxylate

C28H26ClF3N6O4 — CID 118173527

About tert-butyl 2-[7-chloro-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-c]pyridin-3-yl]morpholine-4-carboxylate

tert-butyl 2-[7-chloro-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-c]pyridin-3-yl]morpholine-4-carboxylate (PubChem CID 118173527) has the molecular formula C28H26ClF3N6O4 and a molecular weight of 603.00 g/mol. Its IUPAC name is tert-butyl 2-[7-chloro-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-c]pyridin-3-yl]morpholine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[7-chloro-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-c]pyridin-3-yl]morpholine-4-carboxylate
• PubChem CID: 118173527
• Molecular Formula: C28H26ClF3N6O4
• Molecular Weight: 603.00 g/mol
• Exact Mass: 602.17
• IUPAC Name: tert-butyl 2-[7-chloro-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-c]pyridin-3-yl]morpholine-4-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCOC(c2nn(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(Cl)nccc23)C1
• InChI: InChI=1S/C28H26ClF3N6O4/c1-27(2,3)42-26(40)37-12-13-41-20(15-37)22-19-9-11-34-24(29)23(19)38(36-22)18-6-4-16(5-7-18)25(39)35-21-14-17(8-10-33-21)28(30,31)32/h4-11,14,20H,12-13,15H2,1-3H3,(H,33,35,39)
• InChIKey: HCSLUXZIGJNDFU-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 111.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.00
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[7-chloro-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-c]pyridin-3-yl]morpholine-4-carboxylate?

The IUPAC name of tert-butyl 2-[7-chloro-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-c]pyridin-3-yl]morpholine-4-carboxylate (CID 118173527) is tert-butyl 2-[7-chloro-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-c]pyridin-3-yl]morpholine-4-carboxylate.

What is the SMILES notation for tert-butyl 2-[7-chloro-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-c]pyridin-3-yl]morpholine-4-carboxylate?

The canonical SMILES for tert-butyl 2-[7-chloro-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-c]pyridin-3-yl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCOC(c2nn(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(Cl)nccc23)C1.

What is the InChIKey of tert-butyl 2-[7-chloro-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-c]pyridin-3-yl]morpholine-4-carboxylate?

The InChIKey is HCSLUXZIGJNDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF3N6O4/c1-27(2,3)42-26(40)37-12-13-41-20(15-37)22-19-9-11-34-24(29)23(19)38(36-22)18-6-4-16(5-7-18)25(39)35-21-14-17(8-10-33-21)28(30,31)32/h4-11,14,20H,12-13,15H2,1-3H3,(H,33,35,39).

What are the key properties of tert-butyl 2-[7-chloro-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-c]pyridin-3-yl]morpholine-4-carboxylate?

tert-butyl 2-[7-chloro-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-c]pyridin-3-yl]morpholine-4-carboxylate has a molecular weight of 603.00 g/mol, XLogP of 6.05, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[7-chloro-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-c]pyridin-3-yl]morpholine-4-carboxylate is sourced from PubChem (CID 118173527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).