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CKYYMAXVCXABMC-UHFFFAOYSA-N

C24H24F3N7O — CID 59540954

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

IUPAC2,2-dimethyl-1-[2-[4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one
SMILESCC(C)(C)C(=O)c1c[nH]c2ncc(-c3ccc(CN4CCn5c(nnc5C(F)(F)F)C4)cc3)nc12
InChIInChI=1S/C24H24F3N7O/c1-23(2,3)20(35)16-10-28-21-19(16)30-17(11-29-21)15-6-4-14(5-7-15)12-33-8-9-34-18(13-33)31-32-22(34)24(25,26)27/h4-7,10-11H,8-9,12-13H2,1-3H3,(H,28,29)
InChIKeyCKYYMAXVCXABMC-UHFFFAOYSA-N
MW483.50 g/mol
LogP4.48
Rot. Bonds4

About CKYYMAXVCXABMC-UHFFFAOYSA-N

CKYYMAXVCXABMC-UHFFFAOYSA-N (PubChem CID 59540954) has the molecular formula C24H24F3N7O and a molecular weight of 483.50 g/mol. Its IUPAC name is 2,2-dimethyl-1-[2-[4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one.

Molecular Properties

Compound NameCKYYMAXVCXABMC-UHFFFAOYSA-N
PubChem CID59540954
Molecular FormulaC24H24F3N7O
Molecular Weight483.50 g/mol
Exact Mass483.20
IUPAC Name2,2-dimethyl-1-[2-[4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one
SMILESCC(C)(C)C(=O)c1c[nH]c2ncc(-c3ccc(CN4CCn5c(nnc5C(F)(F)F)C4)cc3)nc12
InChIInChI=1S/C24H24F3N7O/c1-23(2,3)20(35)16-10-28-21-19(16)30-17(11-29-21)15-6-4-14(5-7-15)12-33-8-9-34-18(13-33)31-32-22(34)24(25,26)27/h4-7,10-11H,8-9,12-13H2,1-3H3,(H,28,29)
InChIKeyCKYYMAXVCXABMC-UHFFFAOYSA-N
XLogP4.48
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.50
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of CKYYMAXVCXABMC-UHFFFAOYSA-N?
The IUPAC name of CKYYMAXVCXABMC-UHFFFAOYSA-N (CID 59540954) is 2,2-dimethyl-1-[2-[4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one.
What is the SMILES notation for CKYYMAXVCXABMC-UHFFFAOYSA-N?
The canonical SMILES for CKYYMAXVCXABMC-UHFFFAOYSA-N is CC(C)(C)C(=O)c1c[nH]c2ncc(-c3ccc(CN4CCn5c(nnc5C(F)(F)F)C4)cc3)nc12.
What is the InChIKey of CKYYMAXVCXABMC-UHFFFAOYSA-N?
The InChIKey is CKYYMAXVCXABMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N7O/c1-23(2,3)20(35)16-10-28-21-19(16)30-17(11-29-21)15-6-4-14(5-7-15)12-33-8-9-34-18(13-33)31-32-22(34)24(25,26)27/h4-7,10-11H,8-9,12-13H2,1-3H3,(H,28,29).
What are the key properties of CKYYMAXVCXABMC-UHFFFAOYSA-N?
CKYYMAXVCXABMC-UHFFFAOYSA-N has a molecular weight of 483.50 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CKYYMAXVCXABMC-UHFFFAOYSA-N is sourced from PubChem (CID 59540954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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