3-[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-methyl-3H-inden-5-yl]-4-imino-8-(oxetan-3-yl)-1,3,8-triazaspiro[4.5]decan-2-one

C37H36FN7O4 — CID 158138665

IUPAC3-[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-methyl-3H-inden-5-yl]-4-imino-8-(oxetan-3-yl)-1,3,8-triazaspiro[4.5]decan-2-one
SMILES[H]/N=C1/N(c2cc3c(cc2C)C=C(C(=O)c2cnn(-c4ccc(Oc5ccccc5F)cc4C)c2N)C3)C(=O)NC12CCN(C1COC1)CC2
InChIInChI=1S/C37H36FN7O4/c1-21-13-23-15-25(16-24(23)17-31(21)44-35(40)37(42-36(44)47)9-11-43(12-10-37)26-19-48-20-26)33(46)28-18-41-45(34(28)39)30-8-7-27(14-22(30)2)49-32-6-4-3-5-29(32)38/h3-8,13-15,17-18,26,40H,9-12,16,19-20,39H2,1-2H3,(H,42,47)/b40-35+
InChIKeyNFGSVPIDJZDBPO-JWVZJPBISA-N
MW661.74 g/mol
LogP5.57
Rot. Bonds7

About 3-[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-methyl-3H-inden-5-yl]-4-imino-8-(oxetan-3-yl)-1,3,8-triazaspiro[4.5]decan-2-one

3-[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-methyl-3H-inden-5-yl]-4-imino-8-(oxetan-3-yl)-1,3,8-triazaspiro[4.5]decan-2-one (PubChem CID 158138665) has the molecular formula C37H36FN7O4 and a molecular weight of 661.74 g/mol. Its IUPAC name is 3-[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-methyl-3H-inden-5-yl]-4-imino-8-(oxetan-3-yl)-1,3,8-triazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-methyl-3H-inden-5-yl]-4-imino-8-(oxetan-3-yl)-1,3,8-triazaspiro[4.5]decan-2-one
PubChem CID158138665
Molecular FormulaC37H36FN7O4
Molecular Weight661.74 g/mol
Exact Mass661.28
IUPAC Name3-[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-methyl-3H-inden-5-yl]-4-imino-8-(oxetan-3-yl)-1,3,8-triazaspiro[4.5]decan-2-one
SMILES[H]/N=C1/N(c2cc3c(cc2C)C=C(C(=O)c2cnn(-c4ccc(Oc5ccccc5F)cc4C)c2N)C3)C(=O)NC12CCN(C1COC1)CC2
InChIInChI=1S/C37H36FN7O4/c1-21-13-23-15-25(16-24(23)17-31(21)44-35(40)37(42-36(44)47)9-11-43(12-10-37)26-19-48-20-26)33(46)28-18-41-45(34(28)39)30-8-7-27(14-22(30)2)49-32-6-4-3-5-29(32)38/h3-8,13-15,17-18,26,40H,9-12,16,19-20,39H2,1-2H3,(H,42,47)/b40-35+
InChIKeyNFGSVPIDJZDBPO-JWVZJPBISA-N
XLogP5.57
TPSA138.80 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.74
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-methyl-3H-inden-5-yl]-4-imino-8-(oxetan-3-yl)-1,3,8-triazaspiro[4.5]decan-2-one?
The IUPAC name of 3-[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-methyl-3H-inden-5-yl]-4-imino-8-(oxetan-3-yl)-1,3,8-triazaspiro[4.5]decan-2-one (CID 158138665) is 3-[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-methyl-3H-inden-5-yl]-4-imino-8-(oxetan-3-yl)-1,3,8-triazaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-methyl-3H-inden-5-yl]-4-imino-8-(oxetan-3-yl)-1,3,8-triazaspiro[4.5]decan-2-one?
The canonical SMILES for 3-[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-methyl-3H-inden-5-yl]-4-imino-8-(oxetan-3-yl)-1,3,8-triazaspiro[4.5]decan-2-one is [H]/N=C1/N(c2cc3c(cc2C)C=C(C(=O)c2cnn(-c4ccc(Oc5ccccc5F)cc4C)c2N)C3)C(=O)NC12CCN(C1COC1)CC2.
What is the InChIKey of 3-[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-methyl-3H-inden-5-yl]-4-imino-8-(oxetan-3-yl)-1,3,8-triazaspiro[4.5]decan-2-one?
The InChIKey is NFGSVPIDJZDBPO-JWVZJPBISA-N. The full InChI is InChI=1S/C37H36FN7O4/c1-21-13-23-15-25(16-24(23)17-31(21)44-35(40)37(42-36(44)47)9-11-43(12-10-37)26-19-48-20-26)33(46)28-18-41-45(34(28)39)30-8-7-27(14-22(30)2)49-32-6-4-3-5-29(32)38/h3-8,13-15,17-18,26,40H,9-12,16,19-20,39H2,1-2H3,(H,42,47)/b40-35+.
What are the key properties of 3-[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-methyl-3H-inden-5-yl]-4-imino-8-(oxetan-3-yl)-1,3,8-triazaspiro[4.5]decan-2-one?
3-[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-methyl-3H-inden-5-yl]-4-imino-8-(oxetan-3-yl)-1,3,8-triazaspiro[4.5]decan-2-one has a molecular weight of 661.74 g/mol, XLogP of 5.57, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-methyl-3H-inden-5-yl]-4-imino-8-(oxetan-3-yl)-1,3,8-triazaspiro[4.5]decan-2-one is sourced from PubChem (CID 158138665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).