8-chloro-N-[3-(5-cyclopropylpyrazin-2-yl)phenyl]-1-(difluoromethyl)-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

C24H18ClF2N7 — CID 156537789

IUPAC8-chloro-N-[3-(5-cyclopropylpyrazin-2-yl)phenyl]-1-(difluoromethyl)-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(c1cccc(-c2cnc(C3CC3)cn2)c1)c1nc2nnc(C(F)F)n2c2cc(Cl)ccc12
InChIInChI=1S/C24H18ClF2N7/c1-33(16-4-2-3-14(9-16)19-12-28-18(11-29-19)13-5-6-13)22-17-8-7-15(25)10-20(17)34-23(21(26)27)31-32-24(34)30-22/h2-4,7-13,21H,5-6H2,1H3
InChIKeyNSWCXSAONOCGNZ-UHFFFAOYSA-N
MW477.91 g/mol
LogP5.97
Rot. Bonds5

About 8-chloro-N-[3-(5-cyclopropylpyrazin-2-yl)phenyl]-1-(difluoromethyl)-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

8-chloro-N-[3-(5-cyclopropylpyrazin-2-yl)phenyl]-1-(difluoromethyl)-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156537789) has the molecular formula C24H18ClF2N7 and a molecular weight of 477.91 g/mol. Its IUPAC name is 8-chloro-N-[3-(5-cyclopropylpyrazin-2-yl)phenyl]-1-(difluoromethyl)-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound Name8-chloro-N-[3-(5-cyclopropylpyrazin-2-yl)phenyl]-1-(difluoromethyl)-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID156537789
Molecular FormulaC24H18ClF2N7
Molecular Weight477.91 g/mol
Exact Mass477.13
IUPAC Name8-chloro-N-[3-(5-cyclopropylpyrazin-2-yl)phenyl]-1-(difluoromethyl)-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(c1cccc(-c2cnc(C3CC3)cn2)c1)c1nc2nnc(C(F)F)n2c2cc(Cl)ccc12
InChIInChI=1S/C24H18ClF2N7/c1-33(16-4-2-3-14(9-16)19-12-28-18(11-29-19)13-5-6-13)22-17-8-7-15(25)10-20(17)34-23(21(26)27)31-32-24(34)30-22/h2-4,7-13,21H,5-6H2,1H3
InChIKeyNSWCXSAONOCGNZ-UHFFFAOYSA-N
XLogP5.97
TPSA72.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.91
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[3-(5-cyclopropylpyrazin-2-yl)phenyl]-1-(difluoromethyl)-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of 8-chloro-N-[3-(5-cyclopropylpyrazin-2-yl)phenyl]-1-(difluoromethyl)-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156537789) is 8-chloro-N-[3-(5-cyclopropylpyrazin-2-yl)phenyl]-1-(difluoromethyl)-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.
What is the SMILES notation for 8-chloro-N-[3-(5-cyclopropylpyrazin-2-yl)phenyl]-1-(difluoromethyl)-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for 8-chloro-N-[3-(5-cyclopropylpyrazin-2-yl)phenyl]-1-(difluoromethyl)-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is CN(c1cccc(-c2cnc(C3CC3)cn2)c1)c1nc2nnc(C(F)F)n2c2cc(Cl)ccc12.
What is the InChIKey of 8-chloro-N-[3-(5-cyclopropylpyrazin-2-yl)phenyl]-1-(difluoromethyl)-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is NSWCXSAONOCGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF2N7/c1-33(16-4-2-3-14(9-16)19-12-28-18(11-29-19)13-5-6-13)22-17-8-7-15(25)10-20(17)34-23(21(26)27)31-32-24(34)30-22/h2-4,7-13,21H,5-6H2,1H3.
What are the key properties of 8-chloro-N-[3-(5-cyclopropylpyrazin-2-yl)phenyl]-1-(difluoromethyl)-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
8-chloro-N-[3-(5-cyclopropylpyrazin-2-yl)phenyl]-1-(difluoromethyl)-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 477.91 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-[3-(5-cyclopropylpyrazin-2-yl)phenyl]-1-(difluoromethyl)-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156537789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).