8-chloro-N-methyl-N-[3-[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

C24H18ClF3N6O — CID 156536853

IUPAC8-chloro-N-methyl-N-[3-[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESC[C@@H](Oc1ccc(-c2cccc(N(C)c3nc4nncn4c4cc(Cl)ccc34)c2)cn1)C(F)(F)F
InChIInChI=1S/C24H18ClF3N6O/c1-14(24(26,27)28)35-21-9-6-16(12-29-21)15-4-3-5-18(10-15)33(2)22-19-8-7-17(25)11-20(19)34-13-30-32-23(34)31-22/h3-14H,1-2H3/t14-/m1/s1
InChIKeyZXHVDUJBQZDBAJ-CQSZACIVSA-N
MW498.90 g/mol
LogP6.09
Rot. Bonds5

About 8-chloro-N-methyl-N-[3-[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

8-chloro-N-methyl-N-[3-[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156536853) has the molecular formula C24H18ClF3N6O and a molecular weight of 498.90 g/mol. Its IUPAC name is 8-chloro-N-methyl-N-[3-[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound Name8-chloro-N-methyl-N-[3-[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID156536853
Molecular FormulaC24H18ClF3N6O
Molecular Weight498.90 g/mol
Exact Mass498.12
IUPAC Name8-chloro-N-methyl-N-[3-[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESC[C@@H](Oc1ccc(-c2cccc(N(C)c3nc4nncn4c4cc(Cl)ccc34)c2)cn1)C(F)(F)F
InChIInChI=1S/C24H18ClF3N6O/c1-14(24(26,27)28)35-21-9-6-16(12-29-21)15-4-3-5-18(10-15)33(2)22-19-8-7-17(25)11-20(19)34-13-30-32-23(34)31-22/h3-14H,1-2H3/t14-/m1/s1
InChIKeyZXHVDUJBQZDBAJ-CQSZACIVSA-N
XLogP6.09
TPSA68.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.90
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze 8-chloro-N-methyl-N-[3-[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine with MolForge

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Related Compounds

4-[6-[4-(1-Methylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 50997747
7-Chloro-4-(6-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline
CID 44223300
3-[2-[[3-(4-Chlorophenyl)-2-pyridinyl]oxy]ethyl]-9-methylpyrido[2,3-b]indole
CID 90656267
7-Chloro-2-((E)-2-{3-[4-(2-methyl-imidazo[4,5-c]pyridin-1-yl)-phenoxymethyl]-phenyl}-vinyl)-quinoline
CID 9870702
US11845723, Example 441
CID 156536481
US11845723, Example 442
CID 156536800
US11845723, Example 444
CID 156537138
US11845723, Example 468
CID 156537221
US11845723, Example 240
CID 156537271
US11845723, Example 443
CID 156556881
US11845723, Example 484
CID 156556888
US11845723, Example 765
CID 156556951

Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-methyl-N-[3-[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of 8-chloro-N-methyl-N-[3-[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156536853) is 8-chloro-N-methyl-N-[3-[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.
What is the SMILES notation for 8-chloro-N-methyl-N-[3-[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for 8-chloro-N-methyl-N-[3-[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is C[C@@H](Oc1ccc(-c2cccc(N(C)c3nc4nncn4c4cc(Cl)ccc34)c2)cn1)C(F)(F)F.
What is the InChIKey of 8-chloro-N-methyl-N-[3-[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is ZXHVDUJBQZDBAJ-CQSZACIVSA-N. The full InChI is InChI=1S/C24H18ClF3N6O/c1-14(24(26,27)28)35-21-9-6-16(12-29-21)15-4-3-5-18(10-15)33(2)22-19-8-7-17(25)11-20(19)34-13-30-32-23(34)31-22/h3-14H,1-2H3/t14-/m1/s1.
What are the key properties of 8-chloro-N-methyl-N-[3-[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
8-chloro-N-methyl-N-[3-[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 498.90 g/mol, XLogP of 6.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-methyl-N-[3-[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156536853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).