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

C22H20FN5O2 — CID 78213695

IUPAC6-amino-1'-ethyl-3-(4-fluorophenyl)-2'-oxospiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
SMILESCCN1C(=O)C2(C(C#N)=C(N)OC3NNC(c4ccc(F)cc4)C32)c2ccccc21
InChIInChI=1S/C22H20FN5O2/c1-2-28-16-6-4-3-5-14(16)22(21(28)29)15(11-24)19(25)30-20-17(22)18(26-27-20)12-7-9-13(23)10-8-12/h3-10,17-18,20,26-27H,2,25H2,1H3
InChIKeyWWUDAGHKVMXQNT-UHFFFAOYSA-N
MW405.43 g/mol
LogP1.95
Rot. Bonds2

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

6-amino-1'-ethyl-3-(4-fluorophenyl)-2'-oxospiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile (PubChem CID 78213695) has the molecular formula C22H20FN5O2 and a molecular weight of 405.43 g/mol. Its IUPAC name is 6-amino-1'-ethyl-3-(4-fluorophenyl)-2'-oxospiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile.

Molecular Properties

Compound Name6-amino-1'-ethyl-3-(4-fluorophenyl)-2'-oxospiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
PubChem CID78213695
Molecular FormulaC22H20FN5O2
Molecular Weight405.43 g/mol
Exact Mass405.16
IUPAC Name6-amino-1'-ethyl-3-(4-fluorophenyl)-2'-oxospiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
SMILESCCN1C(=O)C2(C(C#N)=C(N)OC3NNC(c4ccc(F)cc4)C32)c2ccccc21
InChIInChI=1S/C22H20FN5O2/c1-2-28-16-6-4-3-5-14(16)22(21(28)29)15(11-24)19(25)30-20-17(22)18(26-27-20)12-7-9-13(23)10-8-12/h3-10,17-18,20,26-27H,2,25H2,1H3
InChIKeyWWUDAGHKVMXQNT-UHFFFAOYSA-N
XLogP1.95
TPSA103.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[6-amino-3-(4-chlorophenyl)-5-cyano-2'-oxospiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-1'-yl]acetic acid
CID 74580259
6-amino-1'-benzyl-2'-oxo-3-propylspiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 53447587
6-amino-3-(4-methoxyphenyl)spiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,9'-fluorene]-5-carbonitrile
CID 78353613
6'-amino-2-oxo-3'-pyridin-4-ylspiro[1H-indole-3,4'-2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole]-5'-carbonitrile
CID 78213704
6'-amino-3'-butyl-5-fluoro-2-oxospiro[1H-indole-3,4'-2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole]-5'-carbonitrile
CID 53449148
(5S)-7-amino-1'-[(4-fluorophenyl)methyl]-2,2',4-trioxospiro[1H-pyrano[2,3-d]pyrimidine-5,3'-indole]-6-carbonitrile
CID 95862714
2'-amino-1-[(4-fluorophenyl)methyl]-6'-methyl-2,5'-dioxospiro[indole-3,4'-pyrano[3,2-c]quinoline]-3'-carbonitrile
CID 5299133
(4R)-2-amino-1'-[(4-fluorophenyl)methyl]-7,7-dimethyl-2',5-dioxospiro[6,8-dihydrochromene-4,3'-indole]-3-carbonitrile
CID 27308428
(4S)-6-amino-1'-ethyl-3-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 942983
(4R)-2-amino-1'-[(4-fluorophenyl)methyl]-2',5-dioxo-1-phenylspiro[7H-furo[3,4-b]pyridine-4,3'-indole]-3-carbonitrile
CID 42559363
(4R)-6-amino-1'-ethyl-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 941592
(4S)-6-amino-1'-[(4-fluorophenyl)methyl]-2'-oxo-3-phenylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 1402881

Frequently Asked Questions

What is the IUPAC name of 6-amino-1'-ethyl-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 6-amino-1'-ethyl-3-(4-fluorophenyl)-2'-oxospiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile (CID 78213695) is 6-amino-1'-ethyl-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 6-amino-1'-ethyl-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 6-amino-1'-ethyl-3-(4-fluorophenyl)-2'-oxospiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile is CCN1C(=O)C2(C(C#N)=C(N)OC3NNC(c4ccc(F)cc4)C32)c2ccccc21.
What is the InChIKey of 6-amino-1'-ethyl-3-(4-fluorophenyl)-2'-oxospiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile?
The InChIKey is WWUDAGHKVMXQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O2/c1-2-28-16-6-4-3-5-14(16)22(21(28)29)15(11-24)19(25)30-20-17(22)18(26-27-20)12-7-9-13(23)10-8-12/h3-10,17-18,20,26-27H,2,25H2,1H3.
What are the key properties of 6-amino-1'-ethyl-3-(4-fluorophenyl)-2'-oxospiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile?
6-amino-1'-ethyl-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 405.43 g/mol, XLogP of 1.95, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1'-ethyl-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 78213695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).