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

C25H25ClF3N3O5 — CID 163976527

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

(2R,4R)-6-chloro-4-hydroxy-N-[3-[2-oxo-2-[1-[3-(trifluoromethoxy)cyclobutyl]pyrazol-4-yl]ethyl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide (PubChem CID 163976527) has the molecular formula C25H25ClF3N3O5 and a molecular weight of 539.94 g/mol. Its IUPAC name is (2R,4R)-6-chloro-4-hydroxy-N-[3-[2-oxo-2-[1-[3-(trifluoromethoxy)cyclobutyl]pyrazol-4-yl]ethyl]-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-[2-oxo-2-[1-[3-(trifluoromethoxy)cyclobutyl]pyrazol-4-yl]ethyl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide
• PubChem CID: 163976527
• Molecular Formula: C25H25ClF3N3O5
• Molecular Weight: 539.94 g/mol
• Exact Mass: 539.14
• IUPAC Name: (2R,4R)-6-chloro-4-hydroxy-N-[3-[2-oxo-2-[1-[3-(trifluoromethoxy)cyclobutyl]pyrazol-4-yl]ethyl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide
• SMILES: O=C(CC12CC(NC(=O)[C@H]3C[C@@H](O)c4cc(Cl)ccc4O3)(C1)C2)c1cnn(C2CC(OC(F)(F)F)C2)c1
• InChI: InChI=1S/C25H25ClF3N3O5/c26-14-1-2-20-17(3-14)18(33)6-21(36-20)22(35)31-24-10-23(11-24,12-24)7-19(34)13-8-30-32(9-13)15-4-16(5-15)37-25(27,28)29/h1-3,8-9,15-16,18,21,33H,4-7,10-12H2,(H,31,35)/t15?,16?,18-,21-,23?,24?/m1/s1
• InChIKey: SUPZFYWEFJDARF-LNZCBHIXSA-N
• XLogP: 4.27
• TPSA: 102.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.94
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-6-chloro-4-hydroxy-N-[3-[2-oxo-2-[1-[3-(trifluoromethoxy)cyclobutyl]pyrazol-4-yl]ethyl]-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-[2-oxo-2-[1-[3-(trifluoromethoxy)cyclobutyl]pyrazol-4-yl]ethyl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide (CID 163976527) is (2R,4R)-6-chloro-4-hydroxy-N-[3-[2-oxo-2-[1-[3-(trifluoromethoxy)cyclobutyl]pyrazol-4-yl]ethyl]-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-[2-oxo-2-[1-[3-(trifluoromethoxy)cyclobutyl]pyrazol-4-yl]ethyl]-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-[2-oxo-2-[1-[3-(trifluoromethoxy)cyclobutyl]pyrazol-4-yl]ethyl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide is O=C(CC12CC(NC(=O)[C@H]3C[C@@H](O)c4cc(Cl)ccc4O3)(C1)C2)c1cnn(C2CC(OC(F)(F)F)C2)c1.

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

The InChIKey is SUPZFYWEFJDARF-LNZCBHIXSA-N. The full InChI is InChI=1S/C25H25ClF3N3O5/c26-14-1-2-20-17(3-14)18(33)6-21(36-20)22(35)31-24-10-23(11-24,12-24)7-19(34)13-8-30-32(9-13)15-4-16(5-15)37-25(27,28)29/h1-3,8-9,15-16,18,21,33H,4-7,10-12H2,(H,31,35)/t15?,16?,18-,21-,23?,24?/m1/s1.

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

(2R,4R)-6-chloro-4-hydroxy-N-[3-[2-oxo-2-[1-[3-(trifluoromethoxy)cyclobutyl]pyrazol-4-yl]ethyl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide has a molecular weight of 539.94 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-6-chloro-4-hydroxy-N-[3-[2-oxo-2-[1-[3-(trifluoromethoxy)cyclobutyl]pyrazol-4-yl]ethyl]-1-bicyclo[1.1.1]pentanyl]-3,4-dihydro-2H-chromene-2-carboxamide is sourced from PubChem (CID 163976527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).