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

C22H18FN5O3 — CID 78213735

IUPAC1'-acetyl-6-amino-3-(4-fluorophenyl)-2'-oxospiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
SMILESCC(=O)N1C(=O)C2(C(C#N)=C(N)OC3NNC(c4ccc(F)cc4)C32)c2ccccc21
InChIInChI=1S/C22H18FN5O3/c1-11(29)28-16-5-3-2-4-14(16)22(21(28)30)15(10-24)19(25)31-20-17(22)18(26-27-20)12-6-8-13(23)9-7-12/h2-9,17-18,20,26-27H,25H2,1H3
InChIKeyQQCAYOWJWGBWIV-UHFFFAOYSA-N
MW419.42 g/mol
LogP1.47
Rot. Bonds1

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

1'-acetyl-6-amino-3-(4-fluorophenyl)-2'-oxospiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile (PubChem CID 78213735) has the molecular formula C22H18FN5O3 and a molecular weight of 419.42 g/mol. Its IUPAC name is 1'-acetyl-6-amino-3-(4-fluorophenyl)-2'-oxospiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile.

Molecular Properties

Compound Name1'-acetyl-6-amino-3-(4-fluorophenyl)-2'-oxospiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
PubChem CID78213735
Molecular FormulaC22H18FN5O3
Molecular Weight419.42 g/mol
Exact Mass419.14
IUPAC Name1'-acetyl-6-amino-3-(4-fluorophenyl)-2'-oxospiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
SMILESCC(=O)N1C(=O)C2(C(C#N)=C(N)OC3NNC(c4ccc(F)cc4)C32)c2ccccc21
InChIInChI=1S/C22H18FN5O3/c1-11(29)28-16-5-3-2-4-14(16)22(21(28)30)15(10-24)19(25)31-20-17(22)18(26-27-20)12-6-8-13(23)9-7-12/h2-9,17-18,20,26-27H,25H2,1H3
InChIKeyQQCAYOWJWGBWIV-UHFFFAOYSA-N
XLogP1.47
TPSA120.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.42
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1'-acetyl-6-amino-3-(4-fluorophenyl)-2'-oxospiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile?
The IUPAC name of 1'-acetyl-6-amino-3-(4-fluorophenyl)-2'-oxospiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile (CID 78213735) is 1'-acetyl-6-amino-3-(4-fluorophenyl)-2'-oxospiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile.
What is the SMILES notation for 1'-acetyl-6-amino-3-(4-fluorophenyl)-2'-oxospiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile?
The canonical SMILES for 1'-acetyl-6-amino-3-(4-fluorophenyl)-2'-oxospiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile is CC(=O)N1C(=O)C2(C(C#N)=C(N)OC3NNC(c4ccc(F)cc4)C32)c2ccccc21.
What is the InChIKey of 1'-acetyl-6-amino-3-(4-fluorophenyl)-2'-oxospiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile?
The InChIKey is QQCAYOWJWGBWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O3/c1-11(29)28-16-5-3-2-4-14(16)22(21(28)30)15(10-24)19(25)31-20-17(22)18(26-27-20)12-6-8-13(23)9-7-12/h2-9,17-18,20,26-27H,25H2,1H3.
What are the key properties of 1'-acetyl-6-amino-3-(4-fluorophenyl)-2'-oxospiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile?
1'-acetyl-6-amino-3-(4-fluorophenyl)-2'-oxospiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile has a molecular weight of 419.42 g/mol, XLogP of 1.47, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-acetyl-6-amino-3-(4-fluorophenyl)-2'-oxospiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile is sourced from PubChem (CID 78213735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).