N-[3-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]but-3-enyl]-1-[3-(trifluoromethoxy)cyclobutyl]pyrazole-4-carboxamide

C23H24ClF3N4O5 — CID 166853499

About N-[3-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]but-3-enyl]-1-[3-(trifluoromethoxy)cyclobutyl]pyrazole-4-carboxamide

N-[3-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]but-3-enyl]-1-[3-(trifluoromethoxy)cyclobutyl]pyrazole-4-carboxamide (PubChem CID 166853499) has the molecular formula C23H24ClF3N4O5 and a molecular weight of 528.92 g/mol. Its IUPAC name is N-[3-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]but-3-enyl]-1-[3-(trifluoromethoxy)cyclobutyl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]but-3-enyl]-1-[3-(trifluoromethoxy)cyclobutyl]pyrazole-4-carboxamide
• PubChem CID: 166853499
• Molecular Formula: C23H24ClF3N4O5
• Molecular Weight: 528.92 g/mol
• Exact Mass: 528.14
• IUPAC Name: N-[3-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]but-3-enyl]-1-[3-(trifluoromethoxy)cyclobutyl]pyrazole-4-carboxamide
• SMILES: C=C(CCNC(=O)c1cnn(C2CC(OC(F)(F)F)C2)c1)NC(=O)[C@H]1C[C@@H](O)c2cc(Cl)ccc2O1
• InChI: InChI=1S/C23H24ClF3N4O5/c1-12(30-22(34)20-9-18(32)17-6-14(24)2-3-19(17)35-20)4-5-28-21(33)13-10-29-31(11-13)15-7-16(8-15)36-23(25,26)27/h2-3,6,10-11,15-16,18,20,32H,1,4-5,7-9H2,(H,28,33)(H,30,34)/t15?,16?,18-,20-/m1/s1
• InChIKey: JUXUWBJGFPAFHX-JQGZUDLISA-N
• XLogP: 3.41
• TPSA: 114.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.92
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]but-3-enyl]-1-[3-(trifluoromethoxy)cyclobutyl]pyrazole-4-carboxamide?

The IUPAC name of N-[3-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]but-3-enyl]-1-[3-(trifluoromethoxy)cyclobutyl]pyrazole-4-carboxamide (CID 166853499) is N-[3-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]but-3-enyl]-1-[3-(trifluoromethoxy)cyclobutyl]pyrazole-4-carboxamide.

What is the SMILES notation for N-[3-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]but-3-enyl]-1-[3-(trifluoromethoxy)cyclobutyl]pyrazole-4-carboxamide?

The canonical SMILES for N-[3-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]but-3-enyl]-1-[3-(trifluoromethoxy)cyclobutyl]pyrazole-4-carboxamide is C=C(CCNC(=O)c1cnn(C2CC(OC(F)(F)F)C2)c1)NC(=O)[C@H]1C[C@@H](O)c2cc(Cl)ccc2O1.

What is the InChIKey of N-[3-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]but-3-enyl]-1-[3-(trifluoromethoxy)cyclobutyl]pyrazole-4-carboxamide?

The InChIKey is JUXUWBJGFPAFHX-JQGZUDLISA-N. The full InChI is InChI=1S/C23H24ClF3N4O5/c1-12(30-22(34)20-9-18(32)17-6-14(24)2-3-19(17)35-20)4-5-28-21(33)13-10-29-31(11-13)15-7-16(8-15)36-23(25,26)27/h2-3,6,10-11,15-16,18,20,32H,1,4-5,7-9H2,(H,28,33)(H,30,34)/t15?,16?,18-,20-/m1/s1.

What are the key properties of N-[3-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]but-3-enyl]-1-[3-(trifluoromethoxy)cyclobutyl]pyrazole-4-carboxamide?

N-[3-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]but-3-enyl]-1-[3-(trifluoromethoxy)cyclobutyl]pyrazole-4-carboxamide has a molecular weight of 528.92 g/mol, XLogP of 3.41, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]but-3-enyl]-1-[3-(trifluoromethoxy)cyclobutyl]pyrazole-4-carboxamide is sourced from PubChem (CID 166853499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).