5-[5-[7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-1H-indazol-3-yl]-2-(trifluoromethoxy)benzonitrile

C38H34F3N9O3 — CID 122588811

IUPAC5-[5-[7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-1H-indazol-3-yl]-2-(trifluoromethoxy)benzonitrile
SMILESCn1cnc(-c2ccc(C3=CCN(C(=O)CN4CCC5(CCN(c6ccc7[nH]nc(-c8ccc(OC(F)(F)F)c(C#N)c8)c7c6)C5=O)C4)CC3)cc2)n1
InChIInChI=1S/C38H34F3N9O3/c1-47-23-43-35(46-47)26-4-2-24(3-5-26)25-10-14-49(15-11-25)33(51)21-48-16-12-37(22-48)13-17-50(36(37)52)29-7-8-31-30(19-29)34(45-44-31)27-6-9-32(28(18-27)20-42)53-38(39,40)41/h2-10,18-19,23H,11-17,21-22H2,1H3,(H,44,45)
InChIKeyAMSLGMCDVAAHDF-UHFFFAOYSA-N
MW721.74 g/mol
LogP5.54
Rot. Bonds7

About 5-[5-[7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-1H-indazol-3-yl]-2-(trifluoromethoxy)benzonitrile

5-[5-[7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-1H-indazol-3-yl]-2-(trifluoromethoxy)benzonitrile (PubChem CID 122588811) has the molecular formula C38H34F3N9O3 and a molecular weight of 721.74 g/mol. Its IUPAC name is 5-[5-[7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-1H-indazol-3-yl]-2-(trifluoromethoxy)benzonitrile.

Molecular Properties

Compound Name5-[5-[7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-1H-indazol-3-yl]-2-(trifluoromethoxy)benzonitrile
PubChem CID122588811
Molecular FormulaC38H34F3N9O3
Molecular Weight721.74 g/mol
Exact Mass721.27
IUPAC Name5-[5-[7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-1H-indazol-3-yl]-2-(trifluoromethoxy)benzonitrile
SMILESCn1cnc(-c2ccc(C3=CCN(C(=O)CN4CCC5(CCN(c6ccc7[nH]nc(-c8ccc(OC(F)(F)F)c(C#N)c8)c7c6)C5=O)C4)CC3)cc2)n1
InChIInChI=1S/C38H34F3N9O3/c1-47-23-43-35(46-47)26-4-2-24(3-5-26)25-10-14-49(15-11-25)33(51)21-48-16-12-37(22-48)13-17-50(36(37)52)29-7-8-31-30(19-29)34(45-44-31)27-6-9-32(28(18-27)20-42)53-38(39,40)41/h2-10,18-19,23H,11-17,21-22H2,1H3,(H,44,45)
InChIKeyAMSLGMCDVAAHDF-UHFFFAOYSA-N
XLogP5.54
TPSA136.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.74
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[5-[7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-1H-indazol-3-yl]-2-(trifluoromethoxy)benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-1H-indazol-3-yl]-2-(trifluoromethoxy)benzonitrile?
The IUPAC name of 5-[5-[7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-1H-indazol-3-yl]-2-(trifluoromethoxy)benzonitrile (CID 122588811) is 5-[5-[7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-1H-indazol-3-yl]-2-(trifluoromethoxy)benzonitrile.
What is the SMILES notation for 5-[5-[7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-1H-indazol-3-yl]-2-(trifluoromethoxy)benzonitrile?
The canonical SMILES for 5-[5-[7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-1H-indazol-3-yl]-2-(trifluoromethoxy)benzonitrile is Cn1cnc(-c2ccc(C3=CCN(C(=O)CN4CCC5(CCN(c6ccc7[nH]nc(-c8ccc(OC(F)(F)F)c(C#N)c8)c7c6)C5=O)C4)CC3)cc2)n1.
What is the InChIKey of 5-[5-[7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-1H-indazol-3-yl]-2-(trifluoromethoxy)benzonitrile?
The InChIKey is AMSLGMCDVAAHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34F3N9O3/c1-47-23-43-35(46-47)26-4-2-24(3-5-26)25-10-14-49(15-11-25)33(51)21-48-16-12-37(22-48)13-17-50(36(37)52)29-7-8-31-30(19-29)34(45-44-31)27-6-9-32(28(18-27)20-42)53-38(39,40)41/h2-10,18-19,23H,11-17,21-22H2,1H3,(H,44,45).
What are the key properties of 5-[5-[7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-1H-indazol-3-yl]-2-(trifluoromethoxy)benzonitrile?
5-[5-[7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-1H-indazol-3-yl]-2-(trifluoromethoxy)benzonitrile has a molecular weight of 721.74 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-1H-indazol-3-yl]-2-(trifluoromethoxy)benzonitrile is sourced from PubChem (CID 122588811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).