(2R,4R)-6-chloro-4-hydroxy-N-[3-[4-[3-(trifluoromethoxy)propoxyamino]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide

C22H24ClF3N4O5 — CID 170549290

About (2R,4R)-6-chloro-4-hydroxy-N-[3-[4-[3-(trifluoromethoxy)propoxyamino]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide

(2R,4R)-6-chloro-4-hydroxy-N-[3-[4-[3-(trifluoromethoxy)propoxyamino]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide (PubChem CID 170549290) has the molecular formula C22H24ClF3N4O5 and a molecular weight of 516.90 g/mol. Its IUPAC name is (2R,4R)-6-chloro-4-hydroxy-N-[3-[4-[3-(trifluoromethoxy)propoxyamino]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4R)-6-chloro-4-hydroxy-N-[3-[4-[3-(trifluoromethoxy)propoxyamino]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide
• PubChem CID: 170549290
• Molecular Formula: C22H24ClF3N4O5
• Molecular Weight: 516.90 g/mol
• Exact Mass: 516.14
• IUPAC Name: (2R,4R)-6-chloro-4-hydroxy-N-[3-[4-[3-(trifluoromethoxy)propoxyamino]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide
• SMILES: O=C(NC12CC(n3cc(NOCCCOC(F)(F)F)cn3)(C1)C2)[C@H]1C[C@@H](O)c2cc(Cl)ccc2O1
• InChI: InChI=1S/C22H24ClF3N4O5/c23-13-2-3-17-15(6-13)16(31)7-18(35-17)19(32)28-20-10-21(11-20,12-20)30-9-14(8-27-30)29-34-5-1-4-33-22(24,25)26/h2-3,6,8-9,16,18,29,31H,1,4-5,7,10-12H2,(H,28,32)/t16-,18-,20?,21?/m1/s1
• InChIKey: TXOPPUNEHMOHMU-SPNPKDGLSA-N
• XLogP: 3.44
• TPSA: 106.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.90
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-6-chloro-4-hydroxy-N-[3-[4-[3-(trifluoromethoxy)propoxyamino]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide?

The IUPAC name of (2R,4R)-6-chloro-4-hydroxy-N-[3-[4-[3-(trifluoromethoxy)propoxyamino]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide (CID 170549290) is (2R,4R)-6-chloro-4-hydroxy-N-[3-[4-[3-(trifluoromethoxy)propoxyamino]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide.

What is the SMILES notation for (2R,4R)-6-chloro-4-hydroxy-N-[3-[4-[3-(trifluoromethoxy)propoxyamino]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide?

The canonical SMILES for (2R,4R)-6-chloro-4-hydroxy-N-[3-[4-[3-(trifluoromethoxy)propoxyamino]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide is O=C(NC12CC(n3cc(NOCCCOC(F)(F)F)cn3)(C1)C2)[C@H]1C[C@@H](O)c2cc(Cl)ccc2O1.

What is the InChIKey of (2R,4R)-6-chloro-4-hydroxy-N-[3-[4-[3-(trifluoromethoxy)propoxyamino]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide?

The InChIKey is TXOPPUNEHMOHMU-SPNPKDGLSA-N. The full InChI is InChI=1S/C22H24ClF3N4O5/c23-13-2-3-17-15(6-13)16(31)7-18(35-17)19(32)28-20-10-21(11-20,12-20)30-9-14(8-27-30)29-34-5-1-4-33-22(24,25)26/h2-3,6,8-9,16,18,29,31H,1,4-5,7,10-12H2,(H,28,32)/t16-,18-,20?,21?/m1/s1.

What are the key properties of (2R,4R)-6-chloro-4-hydroxy-N-[3-[4-[3-(trifluoromethoxy)propoxyamino]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide?

(2R,4R)-6-chloro-4-hydroxy-N-[3-[4-[3-(trifluoromethoxy)propoxyamino]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide has a molecular weight of 516.90 g/mol, XLogP of 3.44, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-6-chloro-4-hydroxy-N-[3-[4-[3-(trifluoromethoxy)propoxyamino]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide is sourced from PubChem (CID 170549290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).