2-[6-amino-5-cyano-3-(4-fluorophenyl)-2'-oxospiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl]acetic acid

C22H18FN5O4 — CID 53460743

IUPAC2-[6-amino-5-cyano-3-(4-fluorophenyl)-2'-oxospiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl]acetic acid
SMILESN#CC1=C(N)OC2NNC(c3ccc(F)cc3)C2C12C(=O)N(CC(=O)O)c1ccccc12
InChIInChI=1S/C22H18FN5O4/c23-12-7-5-11(6-8-12)18-17-20(27-26-18)32-19(25)14(9-24)22(17)13-3-1-2-4-15(13)28(21(22)31)10-16(29)30/h1-8,17-18,20,26-27H,10,25H2,(H,29,30)
InChIKeyGDTKQVMDVFNRBJ-UHFFFAOYSA-N
MW435.42 g/mol
LogP1.01
Rot. Bonds3

About 2-[6-amino-5-cyano-3-(4-fluorophenyl)-2'-oxospiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl]acetic acid

2-[6-amino-5-cyano-3-(4-fluorophenyl)-2'-oxospiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl]acetic acid (PubChem CID 53460743) has the molecular formula C22H18FN5O4 and a molecular weight of 435.42 g/mol. Its IUPAC name is 2-[6-amino-5-cyano-3-(4-fluorophenyl)-2'-oxospiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl]acetic acid.

Molecular Properties

Compound Name2-[6-amino-5-cyano-3-(4-fluorophenyl)-2'-oxospiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl]acetic acid
PubChem CID53460743
Molecular FormulaC22H18FN5O4
Molecular Weight435.42 g/mol
Exact Mass435.13
IUPAC Name2-[6-amino-5-cyano-3-(4-fluorophenyl)-2'-oxospiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl]acetic acid
SMILESN#CC1=C(N)OC2NNC(c3ccc(F)cc3)C2C12C(=O)N(CC(=O)O)c1ccccc12
InChIInChI=1S/C22H18FN5O4/c23-12-7-5-11(6-8-12)18-17-20(27-26-18)32-19(25)14(9-24)22(17)13-3-1-2-4-15(13)28(21(22)31)10-16(29)30/h1-8,17-18,20,26-27H,10,25H2,(H,29,30)
InChIKeyGDTKQVMDVFNRBJ-UHFFFAOYSA-N
XLogP1.01
TPSA140.71 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.42
LogP ≤ 51.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[6-amino-5-cyano-3-(4-fluorophenyl)-2'-oxospiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-5-cyano-3-(4-fluorophenyl)-2'-oxospiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl]acetic acid?
The IUPAC name of 2-[6-amino-5-cyano-3-(4-fluorophenyl)-2'-oxospiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl]acetic acid (CID 53460743) is 2-[6-amino-5-cyano-3-(4-fluorophenyl)-2'-oxospiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl]acetic acid.
What is the SMILES notation for 2-[6-amino-5-cyano-3-(4-fluorophenyl)-2'-oxospiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl]acetic acid?
The canonical SMILES for 2-[6-amino-5-cyano-3-(4-fluorophenyl)-2'-oxospiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl]acetic acid is N#CC1=C(N)OC2NNC(c3ccc(F)cc3)C2C12C(=O)N(CC(=O)O)c1ccccc12.
What is the InChIKey of 2-[6-amino-5-cyano-3-(4-fluorophenyl)-2'-oxospiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl]acetic acid?
The InChIKey is GDTKQVMDVFNRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O4/c23-12-7-5-11(6-8-12)18-17-20(27-26-18)32-19(25)14(9-24)22(17)13-3-1-2-4-15(13)28(21(22)31)10-16(29)30/h1-8,17-18,20,26-27H,10,25H2,(H,29,30).
What are the key properties of 2-[6-amino-5-cyano-3-(4-fluorophenyl)-2'-oxospiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl]acetic acid?
2-[6-amino-5-cyano-3-(4-fluorophenyl)-2'-oxospiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl]acetic acid has a molecular weight of 435.42 g/mol, XLogP of 1.01, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-5-cyano-3-(4-fluorophenyl)-2'-oxospiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl]acetic acid is sourced from PubChem (CID 53460743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).