8-chloro-N-methyl-N-[3-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]phenyl]pyrrolo[1,2-a]quinazolin-5-amine

C26H20ClF3N4O — CID 170795331

IUPAC8-chloro-N-methyl-N-[3-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]phenyl]pyrrolo[1,2-a]quinazolin-5-amine
SMILESCC(Oc1ccc(-c2cccc(N(C)c3nc4cccn4c4cc(Cl)ccc34)c2)cn1)C(F)(F)F
InChIInChI=1S/C26H20ClF3N4O/c1-16(26(28,29)30)35-24-11-8-18(15-31-24)17-5-3-6-20(13-17)33(2)25-21-10-9-19(27)14-22(21)34-12-4-7-23(34)32-25/h3-16H,1-2H3
InChIKeyJXEASVKZGCZTFG-UHFFFAOYSA-N
MW496.92 g/mol
LogP7.30
Rot. Bonds5

About 8-chloro-N-methyl-N-[3-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]phenyl]pyrrolo[1,2-a]quinazolin-5-amine

8-chloro-N-methyl-N-[3-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]phenyl]pyrrolo[1,2-a]quinazolin-5-amine (PubChem CID 170795331) has the molecular formula C26H20ClF3N4O and a molecular weight of 496.92 g/mol. Its IUPAC name is 8-chloro-N-methyl-N-[3-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]phenyl]pyrrolo[1,2-a]quinazolin-5-amine.

Molecular Properties

Compound Name8-chloro-N-methyl-N-[3-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]phenyl]pyrrolo[1,2-a]quinazolin-5-amine
PubChem CID170795331
Molecular FormulaC26H20ClF3N4O
Molecular Weight496.92 g/mol
Exact Mass496.13
IUPAC Name8-chloro-N-methyl-N-[3-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]phenyl]pyrrolo[1,2-a]quinazolin-5-amine
SMILESCC(Oc1ccc(-c2cccc(N(C)c3nc4cccn4c4cc(Cl)ccc34)c2)cn1)C(F)(F)F
InChIInChI=1S/C26H20ClF3N4O/c1-16(26(28,29)30)35-24-11-8-18(15-31-24)17-5-3-6-20(13-17)33(2)25-21-10-9-19(27)14-22(21)34-12-4-7-23(34)32-25/h3-16H,1-2H3
InChIKeyJXEASVKZGCZTFG-UHFFFAOYSA-N
XLogP7.30
TPSA42.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.92
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-methyl-N-[3-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]phenyl]pyrrolo[1,2-a]quinazolin-5-amine?
The IUPAC name of 8-chloro-N-methyl-N-[3-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]phenyl]pyrrolo[1,2-a]quinazolin-5-amine (CID 170795331) is 8-chloro-N-methyl-N-[3-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]phenyl]pyrrolo[1,2-a]quinazolin-5-amine.
What is the SMILES notation for 8-chloro-N-methyl-N-[3-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]phenyl]pyrrolo[1,2-a]quinazolin-5-amine?
The canonical SMILES for 8-chloro-N-methyl-N-[3-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]phenyl]pyrrolo[1,2-a]quinazolin-5-amine is CC(Oc1ccc(-c2cccc(N(C)c3nc4cccn4c4cc(Cl)ccc34)c2)cn1)C(F)(F)F.
What is the InChIKey of 8-chloro-N-methyl-N-[3-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]phenyl]pyrrolo[1,2-a]quinazolin-5-amine?
The InChIKey is JXEASVKZGCZTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF3N4O/c1-16(26(28,29)30)35-24-11-8-18(15-31-24)17-5-3-6-20(13-17)33(2)25-21-10-9-19(27)14-22(21)34-12-4-7-23(34)32-25/h3-16H,1-2H3.
What are the key properties of 8-chloro-N-methyl-N-[3-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]phenyl]pyrrolo[1,2-a]quinazolin-5-amine?
8-chloro-N-methyl-N-[3-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]phenyl]pyrrolo[1,2-a]quinazolin-5-amine has a molecular weight of 496.92 g/mol, XLogP of 7.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-methyl-N-[3-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]phenyl]pyrrolo[1,2-a]quinazolin-5-amine is sourced from PubChem (CID 170795331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).