3-cyclopropyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-yl]azetidin-3-ol

C23H23F3N8OS — CID 59420714

IUPAC3-cyclopropyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-yl]azetidin-3-ol
SMILESCc1cc(Nc2cc(N3CC(O)(C4CC4)C3)nc(Sc3ccc4nc(C(F)(F)F)n(C)c4c3)n2)n[nH]1
InChIInChI=1S/C23H23F3N8OS/c1-12-7-18(32-31-12)28-17-9-19(34-10-22(35,11-34)13-3-4-13)30-21(29-17)36-14-5-6-15-16(8-14)33(2)20(27-15)23(24,25)26/h5-9,13,35H,3-4,10-11H2,1-2H3,(H2,28,29,30,31,32)
InChIKeyRUISDHDTJDDSAB-UHFFFAOYSA-N
MW516.55 g/mol
LogP4.27
Rot. Bonds6

About 3-cyclopropyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-yl]azetidin-3-ol

3-cyclopropyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-yl]azetidin-3-ol (PubChem CID 59420714) has the molecular formula C23H23F3N8OS and a molecular weight of 516.55 g/mol. Its IUPAC name is 3-cyclopropyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-yl]azetidin-3-ol.

Molecular Properties

Compound Name3-cyclopropyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-yl]azetidin-3-ol
PubChem CID59420714
Molecular FormulaC23H23F3N8OS
Molecular Weight516.55 g/mol
Exact Mass516.17
IUPAC Name3-cyclopropyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-yl]azetidin-3-ol
SMILESCc1cc(Nc2cc(N3CC(O)(C4CC4)C3)nc(Sc3ccc4nc(C(F)(F)F)n(C)c4c3)n2)n[nH]1
InChIInChI=1S/C23H23F3N8OS/c1-12-7-18(32-31-12)28-17-9-19(34-10-22(35,11-34)13-3-4-13)30-21(29-17)36-14-5-6-15-16(8-14)33(2)20(27-15)23(24,25)26/h5-9,13,35H,3-4,10-11H2,1-2H3,(H2,28,29,30,31,32)
InChIKeyRUISDHDTJDDSAB-UHFFFAOYSA-N
XLogP4.27
TPSA107.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.55
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-yl]azetidin-3-ol?
The IUPAC name of 3-cyclopropyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-yl]azetidin-3-ol (CID 59420714) is 3-cyclopropyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-yl]azetidin-3-ol.
What is the SMILES notation for 3-cyclopropyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-yl]azetidin-3-ol?
The canonical SMILES for 3-cyclopropyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-yl]azetidin-3-ol is Cc1cc(Nc2cc(N3CC(O)(C4CC4)C3)nc(Sc3ccc4nc(C(F)(F)F)n(C)c4c3)n2)n[nH]1.
What is the InChIKey of 3-cyclopropyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-yl]azetidin-3-ol?
The InChIKey is RUISDHDTJDDSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N8OS/c1-12-7-18(32-31-12)28-17-9-19(34-10-22(35,11-34)13-3-4-13)30-21(29-17)36-14-5-6-15-16(8-14)33(2)20(27-15)23(24,25)26/h5-9,13,35H,3-4,10-11H2,1-2H3,(H2,28,29,30,31,32).
What are the key properties of 3-cyclopropyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-yl]azetidin-3-ol?
3-cyclopropyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-yl]azetidin-3-ol has a molecular weight of 516.55 g/mol, XLogP of 4.27, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-yl]azetidin-3-ol is sourced from PubChem (CID 59420714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).