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

C18H20FN5O2 — CID 53449148

IUPAC6'-amino-3'-butyl-5-fluoro-2-oxospiro[1H-indole-3,4'-2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole]-5'-carbonitrile
SMILESCCCCC1NNC2OC(N)=C(C#N)C3(C(=O)Nc4ccc(F)cc43)C12
InChIInChI=1S/C18H20FN5O2/c1-2-3-4-13-14-16(24-23-13)26-15(21)11(8-20)18(14)10-7-9(19)5-6-12(10)22-17(18)25/h5-7,13-14,16,23-24H,2-4,21H2,1H3,(H,22,25)
InChIKeyFZJXGDGSDWJJCS-UHFFFAOYSA-N
MW357.39 g/mol
LogP1.35
Rot. Bonds3

About 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

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 (PubChem CID 53449148) has the molecular formula C18H20FN5O2 and a molecular weight of 357.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6'-amino-3'-butyl-5-fluoro-2-oxospiro[1H-indole-3,4'-2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole]-5'-carbonitrile
PubChem CID53449148
Molecular FormulaC18H20FN5O2
Molecular Weight357.39 g/mol
Exact Mass357.16
IUPAC Name6'-amino-3'-butyl-5-fluoro-2-oxospiro[1H-indole-3,4'-2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole]-5'-carbonitrile
SMILESCCCCC1NNC2OC(N)=C(C#N)C3(C(=O)Nc4ccc(F)cc43)C12
InChIInChI=1S/C18H20FN5O2/c1-2-3-4-13-14-16(24-23-13)26-15(21)11(8-20)18(14)10-7-9(19)5-6-12(10)22-17(18)25/h5-7,13-14,16,23-24H,2-4,21H2,1H3,(H,22,25)
InChIKeyFZJXGDGSDWJJCS-UHFFFAOYSA-N
XLogP1.35
TPSA112.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 51.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCC1NNC2OC(N)=C(C#N)C3(C(=O)Nc4ccc(F)cc43)C12.
What is the InChIKey of 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?
The InChIKey is FZJXGDGSDWJJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5O2/c1-2-3-4-13-14-16(24-23-13)26-15(21)11(8-20)18(14)10-7-9(19)5-6-12(10)22-17(18)25/h5-7,13-14,16,23-24H,2-4,21H2,1H3,(H,22,25).
What are the key properties of 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?
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 has a molecular weight of 357.39 g/mol, XLogP of 1.35, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53449148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).