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

C27H22FN5O2 — CID 53448133

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

6-amino-1'-[(3-fluorophenyl)methyl]-2'-oxo-3-phenylspiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile (PubChem CID 53448133) has the molecular formula C27H22FN5O2 and a molecular weight of 467.50 g/mol. Its IUPAC name is 6-amino-1'-[(3-fluorophenyl)methyl]-2'-oxo-3-phenylspiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile.

Molecular Properties

• Compound Name: 6-amino-1'-[(3-fluorophenyl)methyl]-2'-oxo-3-phenylspiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
• PubChem CID: 53448133
• Molecular Formula: C27H22FN5O2
• Molecular Weight: 467.50 g/mol
• Exact Mass: 467.18
• IUPAC Name: 6-amino-1'-[(3-fluorophenyl)methyl]-2'-oxo-3-phenylspiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
• SMILES: N#CC1=C(N)OC2NNC(c3ccccc3)C2C12C(=O)N(Cc1cccc(F)c1)c1ccccc12
• InChI: InChI=1S/C27H22FN5O2/c28-18-10-6-7-16(13-18)15-33-21-12-5-4-11-19(21)27(26(33)34)20(14-29)24(30)35-25-22(27)23(31-32-25)17-8-2-1-3-9-17/h1-13,22-23,25,31-32H,15,30H2
• InChIKey: JNPVJCQNCGHSMG-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 103.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.50
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-amino-1'-[(3-fluorophenyl)methyl]-2'-oxo-3-phenylspiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile?

The IUPAC name of 6-amino-1'-[(3-fluorophenyl)methyl]-2'-oxo-3-phenylspiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile (CID 53448133) is 6-amino-1'-[(3-fluorophenyl)methyl]-2'-oxo-3-phenylspiro[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'-[(3-fluorophenyl)methyl]-2'-oxo-3-phenylspiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile?

The canonical SMILES for 6-amino-1'-[(3-fluorophenyl)methyl]-2'-oxo-3-phenylspiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile is N#CC1=C(N)OC2NNC(c3ccccc3)C2C12C(=O)N(Cc1cccc(F)c1)c1ccccc12.

What is the InChIKey of 6-amino-1'-[(3-fluorophenyl)methyl]-2'-oxo-3-phenylspiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile?

The InChIKey is JNPVJCQNCGHSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN5O2/c28-18-10-6-7-16(13-18)15-33-21-12-5-4-11-19(21)27(26(33)34)20(14-29)24(30)35-25-22(27)23(31-32-25)17-8-2-1-3-9-17/h1-13,22-23,25,31-32H,15,30H2.

What are the key properties of 6-amino-1'-[(3-fluorophenyl)methyl]-2'-oxo-3-phenylspiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile?

6-amino-1'-[(3-fluorophenyl)methyl]-2'-oxo-3-phenylspiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile has a molecular weight of 467.50 g/mol, XLogP of 3.13, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-1'-[(3-fluorophenyl)methyl]-2'-oxo-3-phenylspiro[2,3,3a,7a-tetrahydro-1H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile is sourced from PubChem (CID 53448133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).