9-[1-[2-amino-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carbonyl]piperidin-4-yl]-2-propan-2-yl-2,9-diazaspiro[4.5]decane-1,3-dione

C25H30F3N5O3S — CID 24957452

IUPAC9-[1-[2-amino-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carbonyl]piperidin-4-yl]-2-propan-2-yl-2,9-diazaspiro[4.5]decane-1,3-dione
SMILESCC(C)N1C(=O)CC2(CCCN(C3CCN(C(=O)c4c(N)sc5nc(C(F)(F)F)ccc45)CC3)C2)C1=O
InChIInChI=1S/C25H30F3N5O3S/c1-14(2)33-18(34)12-24(23(33)36)8-3-9-32(13-24)15-6-10-31(11-7-15)22(35)19-16-4-5-17(25(26,27)28)30-21(16)37-20(19)29/h4-5,14-15H,3,6-13,29H2,1-2H3
InChIKeyVBKBYFUMSTXAGZ-UHFFFAOYSA-N
MW537.61 g/mol
LogP3.75
Rot. Bonds3

About 9-[1-[2-amino-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carbonyl]piperidin-4-yl]-2-propan-2-yl-2,9-diazaspiro[4.5]decane-1,3-dione

9-[1-[2-amino-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carbonyl]piperidin-4-yl]-2-propan-2-yl-2,9-diazaspiro[4.5]decane-1,3-dione (PubChem CID 24957452) has the molecular formula C25H30F3N5O3S and a molecular weight of 537.61 g/mol. Its IUPAC name is 9-[1-[2-amino-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carbonyl]piperidin-4-yl]-2-propan-2-yl-2,9-diazaspiro[4.5]decane-1,3-dione.

Molecular Properties

Compound Name9-[1-[2-amino-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carbonyl]piperidin-4-yl]-2-propan-2-yl-2,9-diazaspiro[4.5]decane-1,3-dione
PubChem CID24957452
Molecular FormulaC25H30F3N5O3S
Molecular Weight537.61 g/mol
Exact Mass537.20
IUPAC Name9-[1-[2-amino-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carbonyl]piperidin-4-yl]-2-propan-2-yl-2,9-diazaspiro[4.5]decane-1,3-dione
SMILESCC(C)N1C(=O)CC2(CCCN(C3CCN(C(=O)c4c(N)sc5nc(C(F)(F)F)ccc45)CC3)C2)C1=O
InChIInChI=1S/C25H30F3N5O3S/c1-14(2)33-18(34)12-24(23(33)36)8-3-9-32(13-24)15-6-10-31(11-7-15)22(35)19-16-4-5-17(25(26,27)28)30-21(16)37-20(19)29/h4-5,14-15H,3,6-13,29H2,1-2H3
InChIKeyVBKBYFUMSTXAGZ-UHFFFAOYSA-N
XLogP3.75
TPSA99.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.61
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[1-[2-amino-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carbonyl]piperidin-4-yl]-2-propan-2-yl-2,9-diazaspiro[4.5]decane-1,3-dione?
The IUPAC name of 9-[1-[2-amino-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carbonyl]piperidin-4-yl]-2-propan-2-yl-2,9-diazaspiro[4.5]decane-1,3-dione (CID 24957452) is 9-[1-[2-amino-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carbonyl]piperidin-4-yl]-2-propan-2-yl-2,9-diazaspiro[4.5]decane-1,3-dione.
What is the SMILES notation for 9-[1-[2-amino-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carbonyl]piperidin-4-yl]-2-propan-2-yl-2,9-diazaspiro[4.5]decane-1,3-dione?
The canonical SMILES for 9-[1-[2-amino-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carbonyl]piperidin-4-yl]-2-propan-2-yl-2,9-diazaspiro[4.5]decane-1,3-dione is CC(C)N1C(=O)CC2(CCCN(C3CCN(C(=O)c4c(N)sc5nc(C(F)(F)F)ccc45)CC3)C2)C1=O.
What is the InChIKey of 9-[1-[2-amino-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carbonyl]piperidin-4-yl]-2-propan-2-yl-2,9-diazaspiro[4.5]decane-1,3-dione?
The InChIKey is VBKBYFUMSTXAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N5O3S/c1-14(2)33-18(34)12-24(23(33)36)8-3-9-32(13-24)15-6-10-31(11-7-15)22(35)19-16-4-5-17(25(26,27)28)30-21(16)37-20(19)29/h4-5,14-15H,3,6-13,29H2,1-2H3.
What are the key properties of 9-[1-[2-amino-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carbonyl]piperidin-4-yl]-2-propan-2-yl-2,9-diazaspiro[4.5]decane-1,3-dione?
9-[1-[2-amino-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carbonyl]piperidin-4-yl]-2-propan-2-yl-2,9-diazaspiro[4.5]decane-1,3-dione has a molecular weight of 537.61 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1-[2-amino-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carbonyl]piperidin-4-yl]-2-propan-2-yl-2,9-diazaspiro[4.5]decane-1,3-dione is sourced from PubChem (CID 24957452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).