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PPQAWAJDXODILD-UHFFFAOYSA-N

C15H14ClF3N6OS — CID 130419523

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-4-azaspiro[2.4]heptan-5-one
SMILESCNc1nc(Nc2sc(N3C(=O)CCC34CC4)nc2Cl)ncc1C(F)(F)F
InChIInChI=1S/C15H14ClF3N6OS/c1-20-10-7(15(17,18)19)6-21-12(23-10)24-11-9(16)22-13(27-11)25-8(26)2-3-14(25)4-5-14/h6H,2-5H2,1H3,(H2,20,21,23,24)
InChIKeyPPQAWAJDXODILD-UHFFFAOYSA-N
MW418.83 g/mol
LogP4.05
Rot. Bonds4

About PPQAWAJDXODILD-UHFFFAOYSA-N

PPQAWAJDXODILD-UHFFFAOYSA-N (PubChem CID 130419523) has the molecular formula C15H14ClF3N6OS and a molecular weight of 418.83 g/mol. Its IUPAC name is 4-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-4-azaspiro[2.4]heptan-5-one.

Molecular Properties

Compound NamePPQAWAJDXODILD-UHFFFAOYSA-N
PubChem CID130419523
Molecular FormulaC15H14ClF3N6OS
Molecular Weight418.83 g/mol
Exact Mass418.06
IUPAC Name4-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-4-azaspiro[2.4]heptan-5-one
SMILESCNc1nc(Nc2sc(N3C(=O)CCC34CC4)nc2Cl)ncc1C(F)(F)F
InChIInChI=1S/C15H14ClF3N6OS/c1-20-10-7(15(17,18)19)6-21-12(23-10)24-11-9(16)22-13(27-11)25-8(26)2-3-14(25)4-5-14/h6H,2-5H2,1H3,(H2,20,21,23,24)
InChIKeyPPQAWAJDXODILD-UHFFFAOYSA-N
XLogP4.05
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.83
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of PPQAWAJDXODILD-UHFFFAOYSA-N?
The IUPAC name of PPQAWAJDXODILD-UHFFFAOYSA-N (CID 130419523) is 4-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-4-azaspiro[2.4]heptan-5-one.
What is the SMILES notation for PPQAWAJDXODILD-UHFFFAOYSA-N?
The canonical SMILES for PPQAWAJDXODILD-UHFFFAOYSA-N is CNc1nc(Nc2sc(N3C(=O)CCC34CC4)nc2Cl)ncc1C(F)(F)F.
What is the InChIKey of PPQAWAJDXODILD-UHFFFAOYSA-N?
The InChIKey is PPQAWAJDXODILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF3N6OS/c1-20-10-7(15(17,18)19)6-21-12(23-10)24-11-9(16)22-13(27-11)25-8(26)2-3-14(25)4-5-14/h6H,2-5H2,1H3,(H2,20,21,23,24).
What are the key properties of PPQAWAJDXODILD-UHFFFAOYSA-N?
PPQAWAJDXODILD-UHFFFAOYSA-N has a molecular weight of 418.83 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for PPQAWAJDXODILD-UHFFFAOYSA-N is sourced from PubChem (CID 130419523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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