3-ethyl-13-pyrimidin-2-yl-9-(pyrrolidine-1-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid

C24H33F3N6O4 — CID 171673167

IUPAC3-ethyl-13-pyrimidin-2-yl-9-(pyrrolidine-1-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid
SMILESCCN1CCC2(CN(c3ncccn3)CC23CCN(C(=O)N2CCCC2)CC3)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C22H32N6O2.C2HF3O2/c1-2-25-15-8-22(18(25)29)17-28(19-23-9-5-10-24-19)16-21(22)6-13-27(14-7-21)20(30)26-11-3-4-12-26;3-2(4,5)1(6)7/h5,9-10H,2-4,6-8,11-17H2,1H3;(H,6,7)
InChIKeyJTRMWRWTFPJLHW-UHFFFAOYSA-N
MW526.56 g/mol
LogP2.47
Rot. Bonds2

About 3-ethyl-13-pyrimidin-2-yl-9-(pyrrolidine-1-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid

3-ethyl-13-pyrimidin-2-yl-9-(pyrrolidine-1-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid (PubChem CID 171673167) has the molecular formula C24H33F3N6O4 and a molecular weight of 526.56 g/mol. Its IUPAC name is 3-ethyl-13-pyrimidin-2-yl-9-(pyrrolidine-1-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-ethyl-13-pyrimidin-2-yl-9-(pyrrolidine-1-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid
PubChem CID171673167
Molecular FormulaC24H33F3N6O4
Molecular Weight526.56 g/mol
Exact Mass526.25
IUPAC Name3-ethyl-13-pyrimidin-2-yl-9-(pyrrolidine-1-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid
SMILESCCN1CCC2(CN(c3ncccn3)CC23CCN(C(=O)N2CCCC2)CC3)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C22H32N6O2.C2HF3O2/c1-2-25-15-8-22(18(25)29)17-28(19-23-9-5-10-24-19)16-21(22)6-13-27(14-7-21)20(30)26-11-3-4-12-26;3-2(4,5)1(6)7/h5,9-10H,2-4,6-8,11-17H2,1H3;(H,6,7)
InChIKeyJTRMWRWTFPJLHW-UHFFFAOYSA-N
XLogP2.47
TPSA110.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.56
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-ethyl-13-pyrimidin-2-yl-9-(pyrrolidine-1-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

3-methyl-9-(pyridine-2-carbonyl)-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid)
CID 155841325
3-ethyl-13-methylsulfonyl-9-(pyrrolidine-1-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 155873431
3-methyl-9-[(5-methylthiophen-2-yl)methyl]-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid)
CID 155835384
(5S)-3-ethyl-9-[(1-methylpyrazol-4-yl)methyl]-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360469
3-methyl-4-oxo-N-propan-2-yl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide
CID 131660778
(5R)-9-ethylsulfonyl-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360415
2-(pyridin-2-ylmethyl)-7-(pyrrolidine-1-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 118745254
3-ethyl-9-(pyridin-2-ylmethyl)-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;tris(2,2,2-trifluoroacetic acid)
CID 171695941
(5R)-9-(furan-2-carbonyl)-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360392
(5R)-3-methyl-13-pyrimidin-2-yl-9-(thiophene-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360396
3-ethyl-9-(4-methylbenzoyl)-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid
CID 155842372
13-acetyl-3-ethyl-9-[(5-methylfuran-2-yl)methyl]-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid
CID 155837714

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-13-pyrimidin-2-yl-9-(pyrrolidine-1-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-ethyl-13-pyrimidin-2-yl-9-(pyrrolidine-1-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid (CID 171673167) is 3-ethyl-13-pyrimidin-2-yl-9-(pyrrolidine-1-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-ethyl-13-pyrimidin-2-yl-9-(pyrrolidine-1-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-ethyl-13-pyrimidin-2-yl-9-(pyrrolidine-1-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid is CCN1CCC2(CN(c3ncccn3)CC23CCN(C(=O)N2CCCC2)CC3)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 3-ethyl-13-pyrimidin-2-yl-9-(pyrrolidine-1-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is JTRMWRWTFPJLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O2.C2HF3O2/c1-2-25-15-8-22(18(25)29)17-28(19-23-9-5-10-24-19)16-21(22)6-13-27(14-7-21)20(30)26-11-3-4-12-26;3-2(4,5)1(6)7/h5,9-10H,2-4,6-8,11-17H2,1H3;(H,6,7).
What are the key properties of 3-ethyl-13-pyrimidin-2-yl-9-(pyrrolidine-1-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid?
3-ethyl-13-pyrimidin-2-yl-9-(pyrrolidine-1-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 526.56 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-13-pyrimidin-2-yl-9-(pyrrolidine-1-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171673167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).