7-(5-fluoropyrimidin-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid

C18H19F4N5O3S — CID 118744297

IUPAC7-(5-fluoropyrimidin-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CCC3(CCN(c4ncc(F)cn4)C3)C2=O)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H18FN5OS.C2HF3O2/c1-11-20-13(9-24-11)8-21-4-2-16(14(21)23)3-5-22(10-16)15-18-6-12(17)7-19-15;3-2(4,5)1(6)7/h6-7,9H,2-5,8,10H2,1H3;(H,6,7)
InChIKeyBNDCVGBRMVBRNV-UHFFFAOYSA-N
MW461.44 g/mol
LogP2.64
Rot. Bonds3

About 7-(5-fluoropyrimidin-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid

7-(5-fluoropyrimidin-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 118744297) has the molecular formula C18H19F4N5O3S and a molecular weight of 461.44 g/mol. Its IUPAC name is 7-(5-fluoropyrimidin-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-(5-fluoropyrimidin-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
PubChem CID118744297
Molecular FormulaC18H19F4N5O3S
Molecular Weight461.44 g/mol
Exact Mass461.11
IUPAC Name7-(5-fluoropyrimidin-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CCC3(CCN(c4ncc(F)cn4)C3)C2=O)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H18FN5OS.C2HF3O2/c1-11-20-13(9-24-11)8-21-4-2-16(14(21)23)3-5-22(10-16)15-18-6-12(17)7-19-15;3-2(4,5)1(6)7/h6-7,9H,2-5,8,10H2,1H3;(H,6,7)
InChIKeyBNDCVGBRMVBRNV-UHFFFAOYSA-N
XLogP2.64
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-(5-fluoropyrimidin-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(5-fluoropyrimidin-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-(5-fluoropyrimidin-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid (CID 118744297) is 7-(5-fluoropyrimidin-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-(5-fluoropyrimidin-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-(5-fluoropyrimidin-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid is Cc1nc(CN2CCC3(CCN(c4ncc(F)cn4)C3)C2=O)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of 7-(5-fluoropyrimidin-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is BNDCVGBRMVBRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN5OS.C2HF3O2/c1-11-20-13(9-24-11)8-21-4-2-16(14(21)23)3-5-22(10-16)15-18-6-12(17)7-19-15;3-2(4,5)1(6)7/h6-7,9H,2-5,8,10H2,1H3;(H,6,7).
What are the key properties of 7-(5-fluoropyrimidin-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
7-(5-fluoropyrimidin-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 461.44 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-fluoropyrimidin-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).