6,6-difluoro-9-[(5-methylthiophen-2-yl)methyl]-2-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C22H24F8N4O4S — CID 155829064

IUPAC6,6-difluoro-9-[(5-methylthiophen-2-yl)methyl]-2-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(CN2CCC(F)(F)C3(CCN(c4ncccn4)C3)C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22F2N4S.2C2HF3O2/c1-14-3-4-15(25-14)11-23-9-6-18(19,20)17(12-23)5-10-24(13-17)16-21-7-2-8-22-16;2*3-2(4,5)1(6)7/h2-4,7-8H,5-6,9-13H2,1H3;2*(H,6,7)
InChIKeyOJWYPKIUARBNLW-UHFFFAOYSA-N
MW592.51 g/mol
LogP4.85
Rot. Bonds3

About 6,6-difluoro-9-[(5-methylthiophen-2-yl)methyl]-2-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

6,6-difluoro-9-[(5-methylthiophen-2-yl)methyl]-2-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155829064) has the molecular formula C22H24F8N4O4S and a molecular weight of 592.51 g/mol. Its IUPAC name is 6,6-difluoro-9-[(5-methylthiophen-2-yl)methyl]-2-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name6,6-difluoro-9-[(5-methylthiophen-2-yl)methyl]-2-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155829064
Molecular FormulaC22H24F8N4O4S
Molecular Weight592.51 g/mol
Exact Mass592.14
IUPAC Name6,6-difluoro-9-[(5-methylthiophen-2-yl)methyl]-2-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(CN2CCC(F)(F)C3(CCN(c4ncccn4)C3)C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22F2N4S.2C2HF3O2/c1-14-3-4-15(25-14)11-23-9-6-18(19,20)17(12-23)5-10-24(13-17)16-21-7-2-8-22-16;2*3-2(4,5)1(6)7/h2-4,7-8H,5-6,9-13H2,1H3;2*(H,6,7)
InChIKeyOJWYPKIUARBNLW-UHFFFAOYSA-N
XLogP4.85
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.51
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6,6-difluoro-9-[(5-methylthiophen-2-yl)methyl]-2-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,6-difluoro-9-[(5-methylthiophen-2-yl)methyl]-2-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 6,6-difluoro-9-[(5-methylthiophen-2-yl)methyl]-2-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 155829064) is 6,6-difluoro-9-[(5-methylthiophen-2-yl)methyl]-2-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 6,6-difluoro-9-[(5-methylthiophen-2-yl)methyl]-2-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 6,6-difluoro-9-[(5-methylthiophen-2-yl)methyl]-2-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(CN2CCC(F)(F)C3(CCN(c4ncccn4)C3)C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 6,6-difluoro-9-[(5-methylthiophen-2-yl)methyl]-2-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is OJWYPKIUARBNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N4S.2C2HF3O2/c1-14-3-4-15(25-14)11-23-9-6-18(19,20)17(12-23)5-10-24(13-17)16-21-7-2-8-22-16;2*3-2(4,5)1(6)7/h2-4,7-8H,5-6,9-13H2,1H3;2*(H,6,7).
What are the key properties of 6,6-difluoro-9-[(5-methylthiophen-2-yl)methyl]-2-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
6,6-difluoro-9-[(5-methylthiophen-2-yl)methyl]-2-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 592.51 g/mol, XLogP of 4.85, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-difluoro-9-[(5-methylthiophen-2-yl)methyl]-2-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155829064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).