2-[(6,6-difluoro-2-pyrimidin-2-yl-2,9-diazaspiro[4.5]decan-9-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

C20H21F8N5O4S — CID 155838245

IUPAC2-[(6,6-difluoro-2-pyrimidin-2-yl-2,9-diazaspiro[4.5]decan-9-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESFC1(F)CCN(Cc2nccs2)CC12CCN(c1ncccn1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19F2N5S.2C2HF3O2/c17-16(18)3-7-22(10-13-19-6-9-24-13)11-15(16)2-8-23(12-15)14-20-4-1-5-21-14;2*3-2(4,5)1(6)7/h1,4-6,9H,2-3,7-8,10-12H2;2*(H,6,7)
InChIKeyRVHAUZRIXNOIJK-UHFFFAOYSA-N
MW579.47 g/mol
LogP3.94
Rot. Bonds3

About 2-[(6,6-difluoro-2-pyrimidin-2-yl-2,9-diazaspiro[4.5]decan-9-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

2-[(6,6-difluoro-2-pyrimidin-2-yl-2,9-diazaspiro[4.5]decan-9-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155838245) has the molecular formula C20H21F8N5O4S and a molecular weight of 579.47 g/mol. Its IUPAC name is 2-[(6,6-difluoro-2-pyrimidin-2-yl-2,9-diazaspiro[4.5]decan-9-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[(6,6-difluoro-2-pyrimidin-2-yl-2,9-diazaspiro[4.5]decan-9-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID155838245
Molecular FormulaC20H21F8N5O4S
Molecular Weight579.47 g/mol
Exact Mass579.12
IUPAC Name2-[(6,6-difluoro-2-pyrimidin-2-yl-2,9-diazaspiro[4.5]decan-9-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESFC1(F)CCN(Cc2nccs2)CC12CCN(c1ncccn1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19F2N5S.2C2HF3O2/c17-16(18)3-7-22(10-13-19-6-9-24-13)11-15(16)2-8-23(12-15)14-20-4-1-5-21-14;2*3-2(4,5)1(6)7/h1,4-6,9H,2-3,7-8,10-12H2;2*(H,6,7)
InChIKeyRVHAUZRIXNOIJK-UHFFFAOYSA-N
XLogP3.94
TPSA119.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.47
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(6,6-difluoro-2-pyrimidin-2-yl-2,9-diazaspiro[4.5]decan-9-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(6,6-difluoro-2-pyrimidin-2-yl-2,9-diazaspiro[4.5]decan-9-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[(6,6-difluoro-2-pyrimidin-2-yl-2,9-diazaspiro[4.5]decan-9-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (CID 155838245) is 2-[(6,6-difluoro-2-pyrimidin-2-yl-2,9-diazaspiro[4.5]decan-9-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[(6,6-difluoro-2-pyrimidin-2-yl-2,9-diazaspiro[4.5]decan-9-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[(6,6-difluoro-2-pyrimidin-2-yl-2,9-diazaspiro[4.5]decan-9-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is FC1(F)CCN(Cc2nccs2)CC12CCN(c1ncccn1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(6,6-difluoro-2-pyrimidin-2-yl-2,9-diazaspiro[4.5]decan-9-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is RVHAUZRIXNOIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N5S.2C2HF3O2/c17-16(18)3-7-22(10-13-19-6-9-24-13)11-15(16)2-8-23(12-15)14-20-4-1-5-21-14;2*3-2(4,5)1(6)7/h1,4-6,9H,2-3,7-8,10-12H2;2*(H,6,7).
What are the key properties of 2-[(6,6-difluoro-2-pyrimidin-2-yl-2,9-diazaspiro[4.5]decan-9-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
2-[(6,6-difluoro-2-pyrimidin-2-yl-2,9-diazaspiro[4.5]decan-9-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 579.47 g/mol, XLogP of 3.94, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6,6-difluoro-2-pyrimidin-2-yl-2,9-diazaspiro[4.5]decan-9-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155838245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).