CID 145368532

C17H16B3F3N6OS — CID 145368532

IUPAC—
SMILES[B]C([B])([B])C1(c2nc(C3CC3)c(Nc3ncc(C(F)(F)F)c(NC)n3)s2)CCNC1=O
InChIInChI=1S/C17H16B3F3N6OS/c1-24-10-8(16(21,22)23)6-26-14(28-10)29-11-9(7-2-3-7)27-13(31-11)15(17(18,19)20)4-5-25-12(15)30/h6-7H,2-5H2,1H3,(H,25,30)(H2,24,26,28,29)
InChIKeyQDXCSSNZHJUNJA-UHFFFAOYSA-N
MW441.85 g/mol
LogP1.95
Rot. Bonds6

About CID 145368532

CID 145368532 (PubChem CID 145368532) has the molecular formula C17H16B3F3N6OS and a molecular weight of 441.85 g/mol.

Molecular Properties

Compound NameCID 145368532
PubChem CID145368532
Molecular FormulaC17H16B3F3N6OS
Molecular Weight441.85 g/mol
Exact Mass442.13
IUPAC Name—
SMILES[B]C([B])([B])C1(c2nc(C3CC3)c(Nc3ncc(C(F)(F)F)c(NC)n3)s2)CCNC1=O
InChIInChI=1S/C17H16B3F3N6OS/c1-24-10-8(16(21,22)23)6-26-14(28-10)29-11-9(7-2-3-7)27-13(31-11)15(17(18,19)20)4-5-25-12(15)30/h6-7H,2-5H2,1H3,(H,25,30)(H2,24,26,28,29)
InChIKeyQDXCSSNZHJUNJA-UHFFFAOYSA-N
XLogP1.95
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.85
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-[4-Cyclopropyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-2-methylpropanenitrile
CID 130419521
2-[5-[[4-Cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]-2-methylpropanamide
CID 130419722
2-[5-[[4-(Cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]-2-methylpropanamide
CID 130419724
1,3-Dimethyl-3-[4-methyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]pyrrolidin-2-one
CID 162370164
3-[4-Cyclopropyl-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-methylpyrrolidin-2-one
CID 162370169
3-[4-Cyclopropyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-methylpyrrolidin-2-one
CID 162370171
(3R)-3-[4-cyclopropyl-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-(trideuteriomethyl)pyrrolidin-2-one
CID 130409011
(3S)-3-[4-cyclopropyl-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-(trideuteriomethyl)pyrrolidin-2-one
CID 130409072
4-[5-[[4-(Ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]-4-azaspiro[2.4]heptan-5-one
CID 145368531
3-[4-Cyclopropyl-5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-(trihydroxymethyl)pyrrolidin-2-one
CID 145368533
4-[4-Methyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-4-azaspiro[2.4]heptan-5-one
CID 145368536
CID 173794589
CID 173794589

Frequently Asked Questions

What is the IUPAC name of CID 145368532?
The IUPAC name of CID 145368532 (CID 145368532) is not available.
What is the SMILES notation for CID 145368532?
The canonical SMILES for CID 145368532 is [B]C([B])([B])C1(c2nc(C3CC3)c(Nc3ncc(C(F)(F)F)c(NC)n3)s2)CCNC1=O.
What is the InChIKey of CID 145368532?
The InChIKey is QDXCSSNZHJUNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16B3F3N6OS/c1-24-10-8(16(21,22)23)6-26-14(28-10)29-11-9(7-2-3-7)27-13(31-11)15(17(18,19)20)4-5-25-12(15)30/h6-7H,2-5H2,1H3,(H,25,30)(H2,24,26,28,29).
What are the key properties of CID 145368532?
CID 145368532 has a molecular weight of 441.85 g/mol, XLogP of 1.95, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145368532 is sourced from PubChem (CID 145368532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).