6-isocyano-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine

C18H15F3N6O3S — CID 162491487

IUPAC6-isocyano-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine
SMILES[C-]#[N+]c1ccc2c(-c3nc(S(C)(=O)=O)ncc3C(F)(F)F)nn(C3CCCCO3)c2n1
InChIInChI=1S/C18H15F3N6O3S/c1-22-12-7-6-10-14(26-27(16(10)24-12)13-5-3-4-8-30-13)15-11(18(19,20)21)9-23-17(25-15)31(2,28)29/h6-7,9,13H,3-5,8H2,2H3
InChIKeyIWRMEXKRVHADOJ-UHFFFAOYSA-N
MW452.42 g/mol
LogP3.56
Rot. Bonds3

About 6-isocyano-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine

6-isocyano-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine (PubChem CID 162491487) has the molecular formula C18H15F3N6O3S and a molecular weight of 452.42 g/mol. Its IUPAC name is 6-isocyano-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine.

Molecular Properties

Compound Name6-isocyano-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine
PubChem CID162491487
Molecular FormulaC18H15F3N6O3S
Molecular Weight452.42 g/mol
Exact Mass452.09
IUPAC Name6-isocyano-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine
SMILES[C-]#[N+]c1ccc2c(-c3nc(S(C)(=O)=O)ncc3C(F)(F)F)nn(C3CCCCO3)c2n1
InChIInChI=1S/C18H15F3N6O3S/c1-22-12-7-6-10-14(26-27(16(10)24-12)13-5-3-4-8-30-13)15-11(18(19,20)21)9-23-17(25-15)31(2,28)29/h6-7,9,13H,3-5,8H2,2H3
InChIKeyIWRMEXKRVHADOJ-UHFFFAOYSA-N
XLogP3.56
TPSA104.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.42
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[3-Methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazolo[5,4-b]pyridin-5-yl]propan-1-ol
CID 45834686
6-(4-Fluorophenyl)-2-methyl-5-(2-methylsulfanylpyrimidin-4-yl)pyrazolo[3,4-b]pyridine
CID 11725503
4-[2-(4-Fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl methyl sulfone
CID 17962388
Methyl 4-{6-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-3-yl}pyrimidin-2-yl sulfone
CID 17962400
3-(5-Ethyl-4-methylsulfonylpyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine
CID 22714273
3-Ethyl-6-[2-(6-fluoro-2-pyridinyl)pyrazol-3-yl]-1-(oxan-4-yl)pyrazolo[3,4-b]pyridine
CID 24825871
3-[6-[(2R)-2-(2,4-difluorophenyl)propyl]-2-methylsulfonylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidine
CID 58268910
3-[6-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-methylsulfonylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine
CID 58268923
3-[6-[[(1S)-1-(2,4-difluorophenyl)butyl]amino]-2-methylsulfonylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine
CID 58268974
3-[6-[[(1R)-1-(2,4-difluorophenyl)-2-methylpropyl]amino]-2-methylsulfonylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine
CID 58269018
(R)-6-(2-(3-fluorophenyl)pyrrolidin-1-yl)-3-(6-(2-(methylsulfonyl)pyrimidin-4-yl)pyridin-2-yl)imidazo[1,2-b]pyridazine
CID 58335584
4-(2-fluoropyridin-3-yl)-6-methyl-1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazolo[3,4-d]pyrimidine
CID 59548328

Frequently Asked Questions

What is the IUPAC name of 6-isocyano-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine?
The IUPAC name of 6-isocyano-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine (CID 162491487) is 6-isocyano-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine.
What is the SMILES notation for 6-isocyano-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine?
The canonical SMILES for 6-isocyano-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine is [C-]#[N+]c1ccc2c(-c3nc(S(C)(=O)=O)ncc3C(F)(F)F)nn(C3CCCCO3)c2n1.
What is the InChIKey of 6-isocyano-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine?
The InChIKey is IWRMEXKRVHADOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N6O3S/c1-22-12-7-6-10-14(26-27(16(10)24-12)13-5-3-4-8-30-13)15-11(18(19,20)21)9-23-17(25-15)31(2,28)29/h6-7,9,13H,3-5,8H2,2H3.
What are the key properties of 6-isocyano-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine?
6-isocyano-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine has a molecular weight of 452.42 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isocyano-3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine is sourced from PubChem (CID 162491487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).