1-[5-[[5-cyclopropyl-1-[(2,6-difluorophenyl)methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol

C21H20F2N6OS2 — CID 72713755

IUPAC1-[5-[[5-cyclopropyl-1-[(2,6-difluorophenyl)methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol
SMILESCc1csc(C(C)(O)c2nnc(Nc3cc(C4CC4)n(Cc4c(F)cccc4F)n3)s2)n1
InChIInChI=1S/C21H20F2N6OS2/c1-11-10-31-18(24-11)21(2,30)19-26-27-20(32-19)25-17-8-16(12-6-7-12)29(28-17)9-13-14(22)4-3-5-15(13)23/h3-5,8,10,12,30H,6-7,9H2,1-2H3,(H,25,27,28)
InChIKeySRTAYMOEKZXGSO-UHFFFAOYSA-N
MW474.56 g/mol
LogP4.70
Rot. Bonds7

About 1-[5-[[5-cyclopropyl-1-[(2,6-difluorophenyl)methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol

1-[5-[[5-cyclopropyl-1-[(2,6-difluorophenyl)methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol (PubChem CID 72713755) has the molecular formula C21H20F2N6OS2 and a molecular weight of 474.56 g/mol. Its IUPAC name is 1-[5-[[5-cyclopropyl-1-[(2,6-difluorophenyl)methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol.

Molecular Properties

Compound Name1-[5-[[5-cyclopropyl-1-[(2,6-difluorophenyl)methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol
PubChem CID72713755
Molecular FormulaC21H20F2N6OS2
Molecular Weight474.56 g/mol
Exact Mass474.11
IUPAC Name1-[5-[[5-cyclopropyl-1-[(2,6-difluorophenyl)methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol
SMILESCc1csc(C(C)(O)c2nnc(Nc3cc(C4CC4)n(Cc4c(F)cccc4F)n3)s2)n1
InChIInChI=1S/C21H20F2N6OS2/c1-11-10-31-18(24-11)21(2,30)19-26-27-20(32-19)25-17-8-16(12-6-7-12)29(28-17)9-13-14(22)4-3-5-15(13)23/h3-5,8,10,12,30H,6-7,9H2,1-2H3,(H,25,27,28)
InChIKeySRTAYMOEKZXGSO-UHFFFAOYSA-N
XLogP4.70
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[5-cyclopropyl-1-[(2,6-difluorophenyl)methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol?
The IUPAC name of 1-[5-[[5-cyclopropyl-1-[(2,6-difluorophenyl)methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol (CID 72713755) is 1-[5-[[5-cyclopropyl-1-[(2,6-difluorophenyl)methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol.
What is the SMILES notation for 1-[5-[[5-cyclopropyl-1-[(2,6-difluorophenyl)methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol?
The canonical SMILES for 1-[5-[[5-cyclopropyl-1-[(2,6-difluorophenyl)methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol is Cc1csc(C(C)(O)c2nnc(Nc3cc(C4CC4)n(Cc4c(F)cccc4F)n3)s2)n1.
What is the InChIKey of 1-[5-[[5-cyclopropyl-1-[(2,6-difluorophenyl)methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol?
The InChIKey is SRTAYMOEKZXGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N6OS2/c1-11-10-31-18(24-11)21(2,30)19-26-27-20(32-19)25-17-8-16(12-6-7-12)29(28-17)9-13-14(22)4-3-5-15(13)23/h3-5,8,10,12,30H,6-7,9H2,1-2H3,(H,25,27,28).
What are the key properties of 1-[5-[[5-cyclopropyl-1-[(2,6-difluorophenyl)methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol?
1-[5-[[5-cyclopropyl-1-[(2,6-difluorophenyl)methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol has a molecular weight of 474.56 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[5-cyclopropyl-1-[(2,6-difluorophenyl)methyl]pyrazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol is sourced from PubChem (CID 72713755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).