[4-[(4S)-6-amino-5-cyano-3-(3,4-dichlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-bromo-6-ethoxyphenyl] morpholine-4-carboxylate

C26H22BrCl2N5O5 — CID 92905507

About [4-[(4S)-6-amino-5-cyano-3-(3,4-dichlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-bromo-6-ethoxyphenyl] morpholine-4-carboxylate

[4-[(4S)-6-amino-5-cyano-3-(3,4-dichlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-bromo-6-ethoxyphenyl] morpholine-4-carboxylate (PubChem CID 92905507) has the molecular formula C26H22BrCl2N5O5 and a molecular weight of 635.30 g/mol. Its IUPAC name is [4-[(4S)-6-amino-5-cyano-3-(3,4-dichlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-bromo-6-ethoxyphenyl] morpholine-4-carboxylate.

Molecular Properties

• Compound Name: [4-[(4S)-6-amino-5-cyano-3-(3,4-dichlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-bromo-6-ethoxyphenyl] morpholine-4-carboxylate
• PubChem CID: 92905507
• Molecular Formula: C26H22BrCl2N5O5
• Molecular Weight: 635.30 g/mol
• Exact Mass: 633.02
• IUPAC Name: [4-[(4S)-6-amino-5-cyano-3-(3,4-dichlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-bromo-6-ethoxyphenyl] morpholine-4-carboxylate
• SMILES: CCOc1cc([C@H]2C(C#N)=C(N)Oc3n[nH]c(-c4ccc(Cl)c(Cl)c4)c32)cc(Br)c1OC(=O)N1CCOCC1
• InChI: InChI=1S/C26H22BrCl2N5O5/c1-2-37-19-11-14(9-16(27)23(19)38-26(35)34-5-7-36-8-6-34)20-15(12-30)24(31)39-25-21(20)22(32-33-25)13-3-4-17(28)18(29)10-13/h3-4,9-11,20H,2,5-8,31H2,1H3,(H,32,33)/t20-/m0/s1
• InChIKey: SANLJFQTIHZQFF-FQEVSTJZSA-N
• XLogP: 5.59
• TPSA: 135.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.30
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-[(4S)-6-amino-5-cyano-3-(3,4-dichlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-bromo-6-ethoxyphenyl] morpholine-4-carboxylate?

The IUPAC name of [4-[(4S)-6-amino-5-cyano-3-(3,4-dichlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-bromo-6-ethoxyphenyl] morpholine-4-carboxylate (CID 92905507) is [4-[(4S)-6-amino-5-cyano-3-(3,4-dichlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-bromo-6-ethoxyphenyl] morpholine-4-carboxylate.

What is the SMILES notation for [4-[(4S)-6-amino-5-cyano-3-(3,4-dichlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-bromo-6-ethoxyphenyl] morpholine-4-carboxylate?

The canonical SMILES for [4-[(4S)-6-amino-5-cyano-3-(3,4-dichlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-bromo-6-ethoxyphenyl] morpholine-4-carboxylate is CCOc1cc([C@H]2C(C#N)=C(N)Oc3n[nH]c(-c4ccc(Cl)c(Cl)c4)c32)cc(Br)c1OC(=O)N1CCOCC1.

What is the InChIKey of [4-[(4S)-6-amino-5-cyano-3-(3,4-dichlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-bromo-6-ethoxyphenyl] morpholine-4-carboxylate?

The InChIKey is SANLJFQTIHZQFF-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H22BrCl2N5O5/c1-2-37-19-11-14(9-16(27)23(19)38-26(35)34-5-7-36-8-6-34)20-15(12-30)24(31)39-25-21(20)22(32-33-25)13-3-4-17(28)18(29)10-13/h3-4,9-11,20H,2,5-8,31H2,1H3,(H,32,33)/t20-/m0/s1.

What are the key properties of [4-[(4S)-6-amino-5-cyano-3-(3,4-dichlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-bromo-6-ethoxyphenyl] morpholine-4-carboxylate?

[4-[(4S)-6-amino-5-cyano-3-(3,4-dichlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-bromo-6-ethoxyphenyl] morpholine-4-carboxylate has a molecular weight of 635.30 g/mol, XLogP of 5.59, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(4S)-6-amino-5-cyano-3-(3,4-dichlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-bromo-6-ethoxyphenyl] morpholine-4-carboxylate is sourced from PubChem (CID 92905507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).