[4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]carbamoyl]-2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]carbamic acid

C16H11F4N5O3S — CID 123455199

IUPAC[4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]carbamoyl]-2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]carbamic acid
SMILESO=C(O)Nc1sc(-c2c(F)cccc2F)nc1C(=O)Nc1cnn(CC(F)F)c1
InChIInChI=1S/C16H11F4N5O3S/c17-8-2-1-3-9(18)11(8)14-23-12(15(29-14)24-16(27)28)13(26)22-7-4-21-25(5-7)6-10(19)20/h1-5,10,24H,6H2,(H,22,26)(H,27,28)
InChIKeyXMQBTJIBYCYBOH-UHFFFAOYSA-N
MW429.36 g/mol
LogP3.89
Rot. Bonds6

About [4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]carbamoyl]-2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]carbamic acid

[4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]carbamoyl]-2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]carbamic acid (PubChem CID 123455199) has the molecular formula C16H11F4N5O3S and a molecular weight of 429.36 g/mol. Its IUPAC name is [4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]carbamoyl]-2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]carbamic acid.

Molecular Properties

Compound Name[4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]carbamoyl]-2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]carbamic acid
PubChem CID123455199
Molecular FormulaC16H11F4N5O3S
Molecular Weight429.36 g/mol
Exact Mass429.05
IUPAC Name[4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]carbamoyl]-2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]carbamic acid
SMILESO=C(O)Nc1sc(-c2c(F)cccc2F)nc1C(=O)Nc1cnn(CC(F)F)c1
InChIInChI=1S/C16H11F4N5O3S/c17-8-2-1-3-9(18)11(8)14-23-12(15(29-14)24-16(27)28)13(26)22-7-4-21-25(5-7)6-10(19)20/h1-5,10,24H,6H2,(H,22,26)(H,27,28)
InChIKeyXMQBTJIBYCYBOH-UHFFFAOYSA-N
XLogP3.89
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.36
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-amino-N-[1-(2-aminoethyl)pyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 58465073
5-amino-2-(2,6-difluorophenyl)-N-(1-propan-2-ylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 53482900
1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[2-(2,6-difluorophenyl)-2-hydroxyethyl]urea
CID 111521217
N'-[1-(2,2-difluoroethyl)pyrazol-4-yl]-N-(2,3-difluorophenyl)oxamide
CID 75387716
N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-fluoro-4-hydroxybenzamide
CID 86783234
5-amino-2-(2,6-difluorophenyl)-N-(1-pyrrolidin-3-ylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 53482901
N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-6-(1-ethylpyrazol-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 44824191
1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[4-(triazol-2-yl)phenyl]urea
CID 71867165
N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-1-hydroxycyclopentane-1-carboxamide
CID 111458225
3-amino-N-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]pyrazine-2-carboxamide
CID 155212408
1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[(2S)-2-hydroxy-2-thiophen-2-ylpropyl]urea
CID 95899266
N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2,2-dimethylcyclopropane-1-carboxamide
CID 136517272

Frequently Asked Questions

What is the IUPAC name of [4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]carbamoyl]-2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]carbamic acid?
The IUPAC name of [4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]carbamoyl]-2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]carbamic acid (CID 123455199) is [4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]carbamoyl]-2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]carbamic acid.
What is the SMILES notation for [4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]carbamoyl]-2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]carbamic acid?
The canonical SMILES for [4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]carbamoyl]-2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]carbamic acid is O=C(O)Nc1sc(-c2c(F)cccc2F)nc1C(=O)Nc1cnn(CC(F)F)c1.
What is the InChIKey of [4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]carbamoyl]-2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]carbamic acid?
The InChIKey is XMQBTJIBYCYBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F4N5O3S/c17-8-2-1-3-9(18)11(8)14-23-12(15(29-14)24-16(27)28)13(26)22-7-4-21-25(5-7)6-10(19)20/h1-5,10,24H,6H2,(H,22,26)(H,27,28).
What are the key properties of [4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]carbamoyl]-2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]carbamic acid?
[4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]carbamoyl]-2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]carbamic acid has a molecular weight of 429.36 g/mol, XLogP of 3.89, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]carbamoyl]-2-(2,6-difluorophenyl)-1,3-thiazol-5-yl]carbamic acid is sourced from PubChem (CID 123455199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).