2-[8-cyano-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]-N-[3-(trifluoromethyl)-1,2-oxazol-5-yl]acetamide

C23H19F3N6O3 — CID 176873052

IUPAC2-[8-cyano-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]-N-[3-(trifluoromethyl)-1,2-oxazol-5-yl]acetamide
SMILESC[C@@H]1C[C@H](n2c(CC(=O)Nc3cc(C(F)(F)F)no3)nc3cnc4ccc(C#N)cc4c32)CCO1
InChIInChI=1S/C23H19F3N6O3/c1-12-6-14(4-5-34-12)32-19(9-20(33)30-21-8-18(31-35-21)23(24,25)26)29-17-11-28-16-3-2-13(10-27)7-15(16)22(17)32/h2-3,7-8,11-12,14H,4-6,9H2,1H3,(H,30,33)/t12-,14-/m1/s1
InChIKeyJPBPGZYGWMMVDM-TZMCWYRMSA-N
MW484.44 g/mol
LogP4.38
Rot. Bonds4

About 2-[8-cyano-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]-N-[3-(trifluoromethyl)-1,2-oxazol-5-yl]acetamide

2-[8-cyano-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]-N-[3-(trifluoromethyl)-1,2-oxazol-5-yl]acetamide (PubChem CID 176873052) has the molecular formula C23H19F3N6O3 and a molecular weight of 484.44 g/mol. Its IUPAC name is 2-[8-cyano-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]-N-[3-(trifluoromethyl)-1,2-oxazol-5-yl]acetamide.

Molecular Properties

Compound Name2-[8-cyano-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]-N-[3-(trifluoromethyl)-1,2-oxazol-5-yl]acetamide
PubChem CID176873052
Molecular FormulaC23H19F3N6O3
Molecular Weight484.44 g/mol
Exact Mass484.15
IUPAC Name2-[8-cyano-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]-N-[3-(trifluoromethyl)-1,2-oxazol-5-yl]acetamide
SMILESC[C@@H]1C[C@H](n2c(CC(=O)Nc3cc(C(F)(F)F)no3)nc3cnc4ccc(C#N)cc4c32)CCO1
InChIInChI=1S/C23H19F3N6O3/c1-12-6-14(4-5-34-12)32-19(9-20(33)30-21-8-18(31-35-21)23(24,25)26)29-17-11-28-16-3-2-13(10-27)7-15(16)22(17)32/h2-3,7-8,11-12,14H,4-6,9H2,1H3,(H,30,33)/t12-,14-/m1/s1
InChIKeyJPBPGZYGWMMVDM-TZMCWYRMSA-N
XLogP4.38
TPSA118.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.44
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[8-cyano-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]-N-[3-(trifluoromethyl)-1,2-oxazol-5-yl]acetamide?
The IUPAC name of 2-[8-cyano-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]-N-[3-(trifluoromethyl)-1,2-oxazol-5-yl]acetamide (CID 176873052) is 2-[8-cyano-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]-N-[3-(trifluoromethyl)-1,2-oxazol-5-yl]acetamide.
What is the SMILES notation for 2-[8-cyano-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]-N-[3-(trifluoromethyl)-1,2-oxazol-5-yl]acetamide?
The canonical SMILES for 2-[8-cyano-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]-N-[3-(trifluoromethyl)-1,2-oxazol-5-yl]acetamide is C[C@@H]1C[C@H](n2c(CC(=O)Nc3cc(C(F)(F)F)no3)nc3cnc4ccc(C#N)cc4c32)CCO1.
What is the InChIKey of 2-[8-cyano-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]-N-[3-(trifluoromethyl)-1,2-oxazol-5-yl]acetamide?
The InChIKey is JPBPGZYGWMMVDM-TZMCWYRMSA-N. The full InChI is InChI=1S/C23H19F3N6O3/c1-12-6-14(4-5-34-12)32-19(9-20(33)30-21-8-18(31-35-21)23(24,25)26)29-17-11-28-16-3-2-13(10-27)7-15(16)22(17)32/h2-3,7-8,11-12,14H,4-6,9H2,1H3,(H,30,33)/t12-,14-/m1/s1.
What are the key properties of 2-[8-cyano-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]-N-[3-(trifluoromethyl)-1,2-oxazol-5-yl]acetamide?
2-[8-cyano-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]-N-[3-(trifluoromethyl)-1,2-oxazol-5-yl]acetamide has a molecular weight of 484.44 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-cyano-1-[(2R,4R)-2-methyloxan-4-yl]imidazo[4,5-c]quinolin-2-yl]-N-[3-(trifluoromethyl)-1,2-oxazol-5-yl]acetamide is sourced from PubChem (CID 176873052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).