2-cyclopropyl-5-[6-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]-1,3,4-thiadiazole

C22H14F2N6S — CID 10181211

IUPAC2-cyclopropyl-5-[6-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]-1,3,4-thiadiazole
SMILESFc1ccc(-c2[nH]ncc2-c2ccc3ncnc(-c4nnc(C5CC5)s4)c3c2)c(F)c1
InChIInChI=1S/C22H14F2N6S/c23-13-4-5-14(17(24)8-13)19-16(9-27-28-19)12-3-6-18-15(7-12)20(26-10-25-18)22-30-29-21(31-22)11-1-2-11/h3-11H,1-2H2,(H,27,28)
InChIKeySSRVTTCLPSOUJH-UHFFFAOYSA-N
MW432.46 g/mol
LogP5.36
Rot. Bonds4

About 2-cyclopropyl-5-[6-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]-1,3,4-thiadiazole

2-cyclopropyl-5-[6-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]-1,3,4-thiadiazole (PubChem CID 10181211) has the molecular formula C22H14F2N6S and a molecular weight of 432.46 g/mol. Its IUPAC name is 2-cyclopropyl-5-[6-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-cyclopropyl-5-[6-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]-1,3,4-thiadiazole
PubChem CID10181211
Molecular FormulaC22H14F2N6S
Molecular Weight432.46 g/mol
Exact Mass432.10
IUPAC Name2-cyclopropyl-5-[6-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]-1,3,4-thiadiazole
SMILESFc1ccc(-c2[nH]ncc2-c2ccc3ncnc(-c4nnc(C5CC5)s4)c3c2)c(F)c1
InChIInChI=1S/C22H14F2N6S/c23-13-4-5-14(17(24)8-13)19-16(9-27-28-19)12-3-6-18-15(7-12)20(26-10-25-18)22-30-29-21(31-22)11-1-2-11/h3-11H,1-2H2,(H,27,28)
InChIKeySSRVTTCLPSOUJH-UHFFFAOYSA-N
XLogP5.36
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.46
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-5-[6-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]-1,3,4-thiadiazole?
The IUPAC name of 2-cyclopropyl-5-[6-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]-1,3,4-thiadiazole (CID 10181211) is 2-cyclopropyl-5-[6-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-cyclopropyl-5-[6-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]-1,3,4-thiadiazole?
The canonical SMILES for 2-cyclopropyl-5-[6-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]-1,3,4-thiadiazole is Fc1ccc(-c2[nH]ncc2-c2ccc3ncnc(-c4nnc(C5CC5)s4)c3c2)c(F)c1.
What is the InChIKey of 2-cyclopropyl-5-[6-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]-1,3,4-thiadiazole?
The InChIKey is SSRVTTCLPSOUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F2N6S/c23-13-4-5-14(17(24)8-13)19-16(9-27-28-19)12-3-6-18-15(7-12)20(26-10-25-18)22-30-29-21(31-22)11-1-2-11/h3-11H,1-2H2,(H,27,28).
What are the key properties of 2-cyclopropyl-5-[6-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]-1,3,4-thiadiazole?
2-cyclopropyl-5-[6-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]-1,3,4-thiadiazole has a molecular weight of 432.46 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-5-[6-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]-1,3,4-thiadiazole is sourced from PubChem (CID 10181211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).