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

C18H20F3N5O3S — CID 118743885

IUPAC2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CC3(CCN(c4ncccn4)C3)CC2=O)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19N5OS.C2HF3O2/c1-12-19-13(9-23-12)8-21-11-16(7-14(21)22)3-6-20(10-16)15-17-4-2-5-18-15;3-2(4,5)1(6)7/h2,4-5,9H,3,6-8,10-11H2,1H3;(H,6,7)
InChIKeyIGPMCDUGMBLKFF-UHFFFAOYSA-N
MW443.45 g/mol
LogP2.50
Rot. Bonds3

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

2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 118743885) has the molecular formula C18H20F3N5O3S and a molecular weight of 443.45 g/mol. Its IUPAC name is 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
PubChem CID118743885
Molecular FormulaC18H20F3N5O3S
Molecular Weight443.45 g/mol
Exact Mass443.12
IUPAC Name2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CC3(CCN(c4ncccn4)C3)CC2=O)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19N5OS.C2HF3O2/c1-12-19-13(9-23-12)8-21-11-16(7-14(21)22)3-6-20(10-16)15-17-4-2-5-18-15;3-2(4,5)1(6)7/h2,4-5,9H,3,6-8,10-11H2,1H3;(H,6,7)
InChIKeyIGPMCDUGMBLKFF-UHFFFAOYSA-N
XLogP2.50
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.45
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid (CID 118743885) is 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid is Cc1nc(CN2CC3(CCN(c4ncccn4)C3)CC2=O)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is IGPMCDUGMBLKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5OS.C2HF3O2/c1-12-19-13(9-23-12)8-21-11-16(7-14(21)22)3-6-20(10-16)15-17-4-2-5-18-15;3-2(4,5)1(6)7/h2,4-5,9H,3,6-8,10-11H2,1H3;(H,6,7).
What are the key properties of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 443.45 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).