methyl (4R)-6-amino-1'-[(4-fluorophenyl)methyl]-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate

C25H23FN4O4 — CID 1397024

IUPACmethyl (4R)-6-amino-1'-[(4-fluorophenyl)methyl]-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate
SMILESCCCc1[nH]nc2c1[C@@]1(C(=O)N(Cc3ccc(F)cc3)c3ccccc31)C(C(=O)OC)=C(N)O2
InChIInChI=1S/C25H23FN4O4/c1-3-6-17-19-22(29-28-17)34-21(27)20(23(31)33-2)25(19)16-7-4-5-8-18(16)30(24(25)32)13-14-9-11-15(26)12-10-14/h4-5,7-12H,3,6,13,27H2,1-2H3,(H,28,29)/t25-/m1/s1
InChIKeyGMAMLEBQOPOKEO-RUZDIDTESA-N
MW462.48 g/mol
LogP3.07
Rot. Bonds5

About methyl (4R)-6-amino-1'-[(4-fluorophenyl)methyl]-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate

methyl (4R)-6-amino-1'-[(4-fluorophenyl)methyl]-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate (PubChem CID 1397024) has the molecular formula C25H23FN4O4 and a molecular weight of 462.48 g/mol. Its IUPAC name is methyl (4R)-6-amino-1'-[(4-fluorophenyl)methyl]-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-6-amino-1'-[(4-fluorophenyl)methyl]-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate
PubChem CID1397024
Molecular FormulaC25H23FN4O4
Molecular Weight462.48 g/mol
Exact Mass462.17
IUPAC Namemethyl (4R)-6-amino-1'-[(4-fluorophenyl)methyl]-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate
SMILESCCCc1[nH]nc2c1[C@@]1(C(=O)N(Cc3ccc(F)cc3)c3ccccc31)C(C(=O)OC)=C(N)O2
InChIInChI=1S/C25H23FN4O4/c1-3-6-17-19-22(29-28-17)34-21(27)20(23(31)33-2)25(19)16-7-4-5-8-18(16)30(24(25)32)13-14-9-11-15(26)12-10-14/h4-5,7-12H,3,6,13,27H2,1-2H3,(H,28,29)/t25-/m1/s1
InChIKeyGMAMLEBQOPOKEO-RUZDIDTESA-N
XLogP3.07
TPSA110.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (4R)-6-amino-1'-[(4-fluorophenyl)methyl]-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate?
The IUPAC name of methyl (4R)-6-amino-1'-[(4-fluorophenyl)methyl]-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate (CID 1397024) is methyl (4R)-6-amino-1'-[(4-fluorophenyl)methyl]-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate.
What is the SMILES notation for methyl (4R)-6-amino-1'-[(4-fluorophenyl)methyl]-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate?
The canonical SMILES for methyl (4R)-6-amino-1'-[(4-fluorophenyl)methyl]-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate is CCCc1[nH]nc2c1[C@@]1(C(=O)N(Cc3ccc(F)cc3)c3ccccc31)C(C(=O)OC)=C(N)O2.
What is the InChIKey of methyl (4R)-6-amino-1'-[(4-fluorophenyl)methyl]-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate?
The InChIKey is GMAMLEBQOPOKEO-RUZDIDTESA-N. The full InChI is InChI=1S/C25H23FN4O4/c1-3-6-17-19-22(29-28-17)34-21(27)20(23(31)33-2)25(19)16-7-4-5-8-18(16)30(24(25)32)13-14-9-11-15(26)12-10-14/h4-5,7-12H,3,6,13,27H2,1-2H3,(H,28,29)/t25-/m1/s1.
What are the key properties of methyl (4R)-6-amino-1'-[(4-fluorophenyl)methyl]-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate?
methyl (4R)-6-amino-1'-[(4-fluorophenyl)methyl]-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate has a molecular weight of 462.48 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-6-amino-1'-[(4-fluorophenyl)methyl]-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carboxylate is sourced from PubChem (CID 1397024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).