5-[5-(cyclopropylmethyl)-2-(dimethylamino)-6-oxo-2-phenyl-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile

C25H26F3N5O — CID 137407708

IUPAC5-[5-(cyclopropylmethyl)-2-(dimethylamino)-6-oxo-2-phenyl-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
SMILESCN(C)C1(c2ccccc2)CC2(CN(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)N2CC2CC2)C1
InChIInChI=1S/C25H26F3N5O/c1-31(2)24(18-6-4-3-5-7-18)14-23(15-24)16-32(22(34)33(23)13-17-8-9-17)19-10-20(25(26,27)28)21(11-29)30-12-19/h3-7,10,12,17H,8-9,13-16H2,1-2H3
InChIKeyHUJFCINQQUPNQE-UHFFFAOYSA-N
MW469.51 g/mol
LogP4.61
Rot. Bonds5

About 5-[5-(cyclopropylmethyl)-2-(dimethylamino)-6-oxo-2-phenyl-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile

5-[5-(cyclopropylmethyl)-2-(dimethylamino)-6-oxo-2-phenyl-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (PubChem CID 137407708) has the molecular formula C25H26F3N5O and a molecular weight of 469.51 g/mol. Its IUPAC name is 5-[5-(cyclopropylmethyl)-2-(dimethylamino)-6-oxo-2-phenyl-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[5-(cyclopropylmethyl)-2-(dimethylamino)-6-oxo-2-phenyl-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
PubChem CID137407708
Molecular FormulaC25H26F3N5O
Molecular Weight469.51 g/mol
Exact Mass469.21
IUPAC Name5-[5-(cyclopropylmethyl)-2-(dimethylamino)-6-oxo-2-phenyl-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
SMILESCN(C)C1(c2ccccc2)CC2(CN(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)N2CC2CC2)C1
InChIInChI=1S/C25H26F3N5O/c1-31(2)24(18-6-4-3-5-7-18)14-23(15-24)16-32(22(34)33(23)13-17-8-9-17)19-10-20(25(26,27)28)21(11-29)30-12-19/h3-7,10,12,17H,8-9,13-16H2,1-2H3
InChIKeyHUJFCINQQUPNQE-UHFFFAOYSA-N
XLogP4.61
TPSA63.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.51
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[8-(dimethylamino)-1-(2-methylpropyl)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidine-2-carbonitrile
CID 130201407
1-(cyclobutylmethyl)-8-(dimethylamino)-3-[4-methyl-6-[tris(phosphanyl)methyl]-3-pyridinyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
CID 170237150
1-(cyclopropylmethyl)-8-(dimethylamino)-8-phenyl-3-[(1-pyrimidin-5-ylpiperidin-4-yl)methyl]-1,3-diazaspiro[4.5]decan-2-one
CID 130202950
1-(cyclobutylmethyl)-8-(dimethylamino)-3-[4-(methoxymethyl)phenyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
CID 130220323
N-(2-cyanopyrimidin-5-yl)-2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 130200474
5-[1-[(1-cyanocyclobutyl)methyl]-8-[ethyl(methyl)amino]-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidine-2-carbonitrile
CID 130201248
1-[1-[1-(cyclopropylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2-methylpropan-2-yl]pyrrolidine-2,5-dione
CID 130202953
5-[7-oxo-3-(4-phenylphenyl)-2-sulfanylidene-1,3-diazepan-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 123971856
5-(cyclobutylmethyl)-2-(dimethylamino)-7-[2-oxo-2-(1-oxo-1,4-thiazinan-4-yl)ethyl]-2-phenyl-5,7-diazaspiro[3.4]octan-6-one
CID 142514943
5-(8-oxo-5-phenyl-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl)-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 88917668
ethyl 1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxylate
CID 162681755
5-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-4-oxopentanenitrile
CID 157213807

Frequently Asked Questions

What is the IUPAC name of 5-[5-(cyclopropylmethyl)-2-(dimethylamino)-6-oxo-2-phenyl-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The IUPAC name of 5-[5-(cyclopropylmethyl)-2-(dimethylamino)-6-oxo-2-phenyl-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (CID 137407708) is 5-[5-(cyclopropylmethyl)-2-(dimethylamino)-6-oxo-2-phenyl-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.
What is the SMILES notation for 5-[5-(cyclopropylmethyl)-2-(dimethylamino)-6-oxo-2-phenyl-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The canonical SMILES for 5-[5-(cyclopropylmethyl)-2-(dimethylamino)-6-oxo-2-phenyl-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is CN(C)C1(c2ccccc2)CC2(CN(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)N2CC2CC2)C1.
What is the InChIKey of 5-[5-(cyclopropylmethyl)-2-(dimethylamino)-6-oxo-2-phenyl-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The InChIKey is HUJFCINQQUPNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O/c1-31(2)24(18-6-4-3-5-7-18)14-23(15-24)16-32(22(34)33(23)13-17-8-9-17)19-10-20(25(26,27)28)21(11-29)30-12-19/h3-7,10,12,17H,8-9,13-16H2,1-2H3.
What are the key properties of 5-[5-(cyclopropylmethyl)-2-(dimethylamino)-6-oxo-2-phenyl-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
5-[5-(cyclopropylmethyl)-2-(dimethylamino)-6-oxo-2-phenyl-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile has a molecular weight of 469.51 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(cyclopropylmethyl)-2-(dimethylamino)-6-oxo-2-phenyl-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 137407708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).