CID 145419848

C15H14B3F3N6O2 — CID 145419848

IUPAC—
SMILES[B]C([B])([B])n1nc(C2(C)CCOC2=O)cc1Nc1ncc(C(F)(F)F)c(NC)n1
InChIInChI=1S/C15H14B3F3N6O2/c1-13(3-4-29-11(13)28)8-5-9(27(26-8)15(16,17)18)24-12-23-6-7(14(19,20)21)10(22-2)25-12/h5-6H,3-4H2,1-2H3,(H2,22,23,24,25)
InChIKeyYFXMQSNKVGLOQF-UHFFFAOYSA-N
MW399.75 g/mol
LogP0.76
Rot. Bonds5

About CID 145419848

CID 145419848 (PubChem CID 145419848) has the molecular formula C15H14B3F3N6O2 and a molecular weight of 399.75 g/mol.

Molecular Properties

Compound NameCID 145419848
PubChem CID145419848
Molecular FormulaC15H14B3F3N6O2
Molecular Weight399.75 g/mol
Exact Mass400.14
IUPAC Name—
SMILES[B]C([B])([B])n1nc(C2(C)CCOC2=O)cc1Nc1ncc(C(F)(F)F)c(NC)n1
InChIInChI=1S/C15H14B3F3N6O2/c1-13(3-4-29-11(13)28)8-5-9(27(26-8)15(16,17)18)24-12-23-6-7(14(19,20)21)10(22-2)25-12/h5-6H,3-4H2,1-2H3,(H2,22,23,24,25)
InChIKeyYFXMQSNKVGLOQF-UHFFFAOYSA-N
XLogP0.76
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.75
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-(trideuteriomethyl)pyrazol-3-yl]-3-methyloxolan-2-one
CID 140825965
4-N-methyl-2-N-[1-methyl-3-(7-methyl-5,6-dihydropyrrolo[1,2-a]imidazol-7-yl)pyrazol-5-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 135253692
(5S)-1-[5-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-(trideuteriomethyl)pyrazol-3-yl]-3-oxabicyclo[3.1.0]hexan-2-one
CID 155760168
4-N-methyl-2-N-[3-methyl-1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69281581
4-N-methyl-2-N-(3-methyl-1-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69093697
methyl 2-[1-cyclopropyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-3-yl]-2-methylbutanoate
CID 145419864
1-[4-methyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.1.0]hexan-2-one
CID 162606335
N-ethyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxine-8-carboxamide
CID 71584745
4-N-methyl-2-N-[5-methyl-1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69093112
2-N-[5-chloro-1-[1-(methylamino)cyclopropyl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 146292958
(1R,5R)-1-[4-chloro-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]-3-oxabicyclo[3.1.0]hexan-2-one
CID 130419535
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

Frequently Asked Questions

What is the IUPAC name of CID 145419848?
The IUPAC name of CID 145419848 (CID 145419848) is not available.
What is the SMILES notation for CID 145419848?
The canonical SMILES for CID 145419848 is [B]C([B])([B])n1nc(C2(C)CCOC2=O)cc1Nc1ncc(C(F)(F)F)c(NC)n1.
What is the InChIKey of CID 145419848?
The InChIKey is YFXMQSNKVGLOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14B3F3N6O2/c1-13(3-4-29-11(13)28)8-5-9(27(26-8)15(16,17)18)24-12-23-6-7(14(19,20)21)10(22-2)25-12/h5-6H,3-4H2,1-2H3,(H2,22,23,24,25).
What are the key properties of CID 145419848?
CID 145419848 has a molecular weight of 399.75 g/mol, XLogP of 0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145419848 is sourced from PubChem (CID 145419848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).