8-fluoro-1-[(2R,4R)-2-methyloxan-4-yl]-2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]imidazo[4,5-c]quinoline

C22H19F4N5O — CID 142423832

IUPAC8-fluoro-1-[(2R,4R)-2-methyloxan-4-yl]-2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]imidazo[4,5-c]quinoline
SMILESC[C@@H]1C[C@H](n2c(Cc3cnc(C(F)(F)F)cn3)nc3cnc4ccc(F)cc4c32)CCO1
InChIInChI=1S/C22H19F4N5O/c1-12-6-15(4-5-32-12)31-20(8-14-9-29-19(11-27-14)22(24,25)26)30-18-10-28-17-3-2-13(23)7-16(17)21(18)31/h2-3,7,9-12,15H,4-6,8H2,1H3/t12-,15-/m1/s1
InChIKeyXNXBAWCHZRAJIV-IUODEOHRSA-N
MW445.42 g/mol
LogP4.86
Rot. Bonds3

About 8-fluoro-1-[(2R,4R)-2-methyloxan-4-yl]-2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]imidazo[4,5-c]quinoline

8-fluoro-1-[(2R,4R)-2-methyloxan-4-yl]-2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]imidazo[4,5-c]quinoline (PubChem CID 142423832) has the molecular formula C22H19F4N5O and a molecular weight of 445.42 g/mol. Its IUPAC name is 8-fluoro-1-[(2R,4R)-2-methyloxan-4-yl]-2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]imidazo[4,5-c]quinoline.

Molecular Properties

Compound Name8-fluoro-1-[(2R,4R)-2-methyloxan-4-yl]-2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]imidazo[4,5-c]quinoline
PubChem CID142423832
Molecular FormulaC22H19F4N5O
Molecular Weight445.42 g/mol
Exact Mass445.15
IUPAC Name8-fluoro-1-[(2R,4R)-2-methyloxan-4-yl]-2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]imidazo[4,5-c]quinoline
SMILESC[C@@H]1C[C@H](n2c(Cc3cnc(C(F)(F)F)cn3)nc3cnc4ccc(F)cc4c32)CCO1
InChIInChI=1S/C22H19F4N5O/c1-12-6-15(4-5-32-12)31-20(8-14-9-29-19(11-27-14)22(24,25)26)30-18-10-28-17-3-2-13(23)7-16(17)21(18)31/h2-3,7,9-12,15H,4-6,8H2,1H3/t12-,15-/m1/s1
InChIKeyXNXBAWCHZRAJIV-IUODEOHRSA-N
XLogP4.86
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.42
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-1-[(2R,4R)-2-methyloxan-4-yl]-2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]imidazo[4,5-c]quinoline?
The IUPAC name of 8-fluoro-1-[(2R,4R)-2-methyloxan-4-yl]-2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]imidazo[4,5-c]quinoline (CID 142423832) is 8-fluoro-1-[(2R,4R)-2-methyloxan-4-yl]-2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]imidazo[4,5-c]quinoline.
What is the SMILES notation for 8-fluoro-1-[(2R,4R)-2-methyloxan-4-yl]-2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]imidazo[4,5-c]quinoline?
The canonical SMILES for 8-fluoro-1-[(2R,4R)-2-methyloxan-4-yl]-2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]imidazo[4,5-c]quinoline is C[C@@H]1C[C@H](n2c(Cc3cnc(C(F)(F)F)cn3)nc3cnc4ccc(F)cc4c32)CCO1.
What is the InChIKey of 8-fluoro-1-[(2R,4R)-2-methyloxan-4-yl]-2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]imidazo[4,5-c]quinoline?
The InChIKey is XNXBAWCHZRAJIV-IUODEOHRSA-N. The full InChI is InChI=1S/C22H19F4N5O/c1-12-6-15(4-5-32-12)31-20(8-14-9-29-19(11-27-14)22(24,25)26)30-18-10-28-17-3-2-13(23)7-16(17)21(18)31/h2-3,7,9-12,15H,4-6,8H2,1H3/t12-,15-/m1/s1.
What are the key properties of 8-fluoro-1-[(2R,4R)-2-methyloxan-4-yl]-2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]imidazo[4,5-c]quinoline?
8-fluoro-1-[(2R,4R)-2-methyloxan-4-yl]-2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]imidazo[4,5-c]quinoline has a molecular weight of 445.42 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-1-[(2R,4R)-2-methyloxan-4-yl]-2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]imidazo[4,5-c]quinoline is sourced from PubChem (CID 142423832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).