1-[5-(5-methyl-1H-pyrazol-4-yl)-1,3,4-thiadiazol-2-yl]-3-[2-methyl-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]urea

C17H18F3N7O2S — CID 166233591

IUPAC1-[5-(5-methyl-1H-pyrazol-4-yl)-1,3,4-thiadiazol-2-yl]-3-[2-methyl-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]urea
SMILESCc1[nH]ncc1-c1nnc(NC(=O)NC(C)(C)COc2ccc(C(F)(F)F)cn2)s1
InChIInChI=1S/C17H18F3N7O2S/c1-9-11(7-22-25-9)13-26-27-15(30-13)23-14(28)24-16(2,3)8-29-12-5-4-10(6-21-12)17(18,19)20/h4-7H,8H2,1-3H3,(H,22,25)(H2,23,24,27,28)
InChIKeyQDRJRBUGDRLNRX-UHFFFAOYSA-N
MW441.44 g/mol
LogP3.63
Rot. Bonds6

About 1-[5-(5-methyl-1H-pyrazol-4-yl)-1,3,4-thiadiazol-2-yl]-3-[2-methyl-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]urea

1-[5-(5-methyl-1H-pyrazol-4-yl)-1,3,4-thiadiazol-2-yl]-3-[2-methyl-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]urea (PubChem CID 166233591) has the molecular formula C17H18F3N7O2S and a molecular weight of 441.44 g/mol. Its IUPAC name is 1-[5-(5-methyl-1H-pyrazol-4-yl)-1,3,4-thiadiazol-2-yl]-3-[2-methyl-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]urea.

Molecular Properties

Compound Name1-[5-(5-methyl-1H-pyrazol-4-yl)-1,3,4-thiadiazol-2-yl]-3-[2-methyl-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]urea
PubChem CID166233591
Molecular FormulaC17H18F3N7O2S
Molecular Weight441.44 g/mol
Exact Mass441.12
IUPAC Name1-[5-(5-methyl-1H-pyrazol-4-yl)-1,3,4-thiadiazol-2-yl]-3-[2-methyl-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]urea
SMILESCc1[nH]ncc1-c1nnc(NC(=O)NC(C)(C)COc2ccc(C(F)(F)F)cn2)s1
InChIInChI=1S/C17H18F3N7O2S/c1-9-11(7-22-25-9)13-26-27-15(30-13)23-14(28)24-16(2,3)8-29-12-5-4-10(6-21-12)17(18,19)20/h4-7H,8H2,1-3H3,(H,22,25)(H2,23,24,27,28)
InChIKeyQDRJRBUGDRLNRX-UHFFFAOYSA-N
XLogP3.63
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(5-methyl-1H-pyrazol-4-yl)-1,3,4-thiadiazol-2-yl]-3-[2-methyl-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]urea?
The IUPAC name of 1-[5-(5-methyl-1H-pyrazol-4-yl)-1,3,4-thiadiazol-2-yl]-3-[2-methyl-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]urea (CID 166233591) is 1-[5-(5-methyl-1H-pyrazol-4-yl)-1,3,4-thiadiazol-2-yl]-3-[2-methyl-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]urea.
What is the SMILES notation for 1-[5-(5-methyl-1H-pyrazol-4-yl)-1,3,4-thiadiazol-2-yl]-3-[2-methyl-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]urea?
The canonical SMILES for 1-[5-(5-methyl-1H-pyrazol-4-yl)-1,3,4-thiadiazol-2-yl]-3-[2-methyl-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]urea is Cc1[nH]ncc1-c1nnc(NC(=O)NC(C)(C)COc2ccc(C(F)(F)F)cn2)s1.
What is the InChIKey of 1-[5-(5-methyl-1H-pyrazol-4-yl)-1,3,4-thiadiazol-2-yl]-3-[2-methyl-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]urea?
The InChIKey is QDRJRBUGDRLNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N7O2S/c1-9-11(7-22-25-9)13-26-27-15(30-13)23-14(28)24-16(2,3)8-29-12-5-4-10(6-21-12)17(18,19)20/h4-7H,8H2,1-3H3,(H,22,25)(H2,23,24,27,28).
What are the key properties of 1-[5-(5-methyl-1H-pyrazol-4-yl)-1,3,4-thiadiazol-2-yl]-3-[2-methyl-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]urea?
1-[5-(5-methyl-1H-pyrazol-4-yl)-1,3,4-thiadiazol-2-yl]-3-[2-methyl-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]urea has a molecular weight of 441.44 g/mol, XLogP of 3.63, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(5-methyl-1H-pyrazol-4-yl)-1,3,4-thiadiazol-2-yl]-3-[2-methyl-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]urea is sourced from PubChem (CID 166233591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).