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

C21H17BrFN5O2 — CID 78213643

IUPAC6'-amino-4-bromo-3'-(4-fluorophenyl)-5-methyl-2-oxospiro[1H-indole-3,4'-2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole]-5'-carbonitrile
SMILESCc1ccc2c(c1Br)C1(C(=O)N2)C(C#N)=C(N)OC2NNC(c3ccc(F)cc3)C21
InChIInChI=1S/C21H17BrFN5O2/c1-9-2-7-13-14(16(9)22)21(20(29)26-13)12(8-24)18(25)30-19-15(21)17(27-28-19)10-3-5-11(23)6-4-10/h2-7,15,17,19,27-28H,25H2,1H3,(H,26,29)
InChIKeyAZRKKNDFNNFBLU-UHFFFAOYSA-N
MW470.30 g/mol
LogP2.60
Rot. Bonds1

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

6'-amino-4-bromo-3'-(4-fluorophenyl)-5-methyl-2-oxospiro[1H-indole-3,4'-2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole]-5'-carbonitrile (PubChem CID 78213643) has the molecular formula C21H17BrFN5O2 and a molecular weight of 470.30 g/mol. Its IUPAC name is 6'-amino-4-bromo-3'-(4-fluorophenyl)-5-methyl-2-oxospiro[1H-indole-3,4'-2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole]-5'-carbonitrile.

Molecular Properties

Compound Name6'-amino-4-bromo-3'-(4-fluorophenyl)-5-methyl-2-oxospiro[1H-indole-3,4'-2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole]-5'-carbonitrile
PubChem CID78213643
Molecular FormulaC21H17BrFN5O2
Molecular Weight470.30 g/mol
Exact Mass469.05
IUPAC Name6'-amino-4-bromo-3'-(4-fluorophenyl)-5-methyl-2-oxospiro[1H-indole-3,4'-2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole]-5'-carbonitrile
SMILESCc1ccc2c(c1Br)C1(C(=O)N2)C(C#N)=C(N)OC2NNC(c3ccc(F)cc3)C21
InChIInChI=1S/C21H17BrFN5O2/c1-9-2-7-13-14(16(9)22)21(20(29)26-13)12(8-24)18(25)30-19-15(21)17(27-28-19)10-3-5-11(23)6-4-10/h2-7,15,17,19,27-28H,25H2,1H3,(H,26,29)
InChIKeyAZRKKNDFNNFBLU-UHFFFAOYSA-N
XLogP2.60
TPSA112.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.30
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 6'-amino-4-bromo-3'-(4-fluorophenyl)-5-methyl-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-4-bromo-3'-(4-fluorophenyl)-5-methyl-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-4-bromo-3'-(4-fluorophenyl)-5-methyl-2-oxospiro[1H-indole-3,4'-2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole]-5'-carbonitrile (CID 78213643) is 6'-amino-4-bromo-3'-(4-fluorophenyl)-5-methyl-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-4-bromo-3'-(4-fluorophenyl)-5-methyl-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-4-bromo-3'-(4-fluorophenyl)-5-methyl-2-oxospiro[1H-indole-3,4'-2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole]-5'-carbonitrile is Cc1ccc2c(c1Br)C1(C(=O)N2)C(C#N)=C(N)OC2NNC(c3ccc(F)cc3)C21.
What is the InChIKey of 6'-amino-4-bromo-3'-(4-fluorophenyl)-5-methyl-2-oxospiro[1H-indole-3,4'-2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole]-5'-carbonitrile?
The InChIKey is AZRKKNDFNNFBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrFN5O2/c1-9-2-7-13-14(16(9)22)21(20(29)26-13)12(8-24)18(25)30-19-15(21)17(27-28-19)10-3-5-11(23)6-4-10/h2-7,15,17,19,27-28H,25H2,1H3,(H,26,29).
What are the key properties of 6'-amino-4-bromo-3'-(4-fluorophenyl)-5-methyl-2-oxospiro[1H-indole-3,4'-2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole]-5'-carbonitrile?
6'-amino-4-bromo-3'-(4-fluorophenyl)-5-methyl-2-oxospiro[1H-indole-3,4'-2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole]-5'-carbonitrile has a molecular weight of 470.30 g/mol, XLogP of 2.60, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-amino-4-bromo-3'-(4-fluorophenyl)-5-methyl-2-oxospiro[1H-indole-3,4'-2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole]-5'-carbonitrile is sourced from PubChem (CID 78213643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).