N-[5-[5-ethyl-2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]-2-pyridinyl]-2,6-difluorobenzamide

C21H17F2N5OS — CID 45280082

IUPACN-[5-[5-ethyl-2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]-2-pyridinyl]-2,6-difluorobenzamide
SMILESCCc1sc(-c2cnn(C)c2)nc1-c1ccc(NC(=O)c2c(F)cccc2F)nc1
InChIInChI=1S/C21H17F2N5OS/c1-3-16-19(27-21(30-16)13-10-25-28(2)11-13)12-7-8-17(24-9-12)26-20(29)18-14(22)5-4-6-15(18)23/h4-11H,3H2,1-2H3,(H,24,26,29)
InChIKeySQHLDCPUVUDEDT-UHFFFAOYSA-N
MW425.46 g/mol
LogP4.70
Rot. Bonds5

About N-[5-[5-ethyl-2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]-2-pyridinyl]-2,6-difluorobenzamide

N-[5-[5-ethyl-2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]-2-pyridinyl]-2,6-difluorobenzamide (PubChem CID 45280082) has the molecular formula C21H17F2N5OS and a molecular weight of 425.46 g/mol. Its IUPAC name is N-[5-[5-ethyl-2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]-2-pyridinyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[5-[5-ethyl-2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]-2-pyridinyl]-2,6-difluorobenzamide
PubChem CID45280082
Molecular FormulaC21H17F2N5OS
Molecular Weight425.46 g/mol
Exact Mass425.11
IUPAC NameN-[5-[5-ethyl-2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]-2-pyridinyl]-2,6-difluorobenzamide
SMILESCCc1sc(-c2cnn(C)c2)nc1-c1ccc(NC(=O)c2c(F)cccc2F)nc1
InChIInChI=1S/C21H17F2N5OS/c1-3-16-19(27-21(30-16)13-10-25-28(2)11-13)12-7-8-17(24-9-12)26-20(29)18-14(22)5-4-6-15(18)23/h4-11H,3H2,1-2H3,(H,24,26,29)
InChIKeySQHLDCPUVUDEDT-UHFFFAOYSA-N
XLogP4.70
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[5-ethyl-2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]-2-pyridinyl]-2,6-difluorobenzamide?
The IUPAC name of N-[5-[5-ethyl-2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]-2-pyridinyl]-2,6-difluorobenzamide (CID 45280082) is N-[5-[5-ethyl-2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]-2-pyridinyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[5-[5-ethyl-2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]-2-pyridinyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[5-[5-ethyl-2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]-2-pyridinyl]-2,6-difluorobenzamide is CCc1sc(-c2cnn(C)c2)nc1-c1ccc(NC(=O)c2c(F)cccc2F)nc1.
What is the InChIKey of N-[5-[5-ethyl-2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]-2-pyridinyl]-2,6-difluorobenzamide?
The InChIKey is SQHLDCPUVUDEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N5OS/c1-3-16-19(27-21(30-16)13-10-25-28(2)11-13)12-7-8-17(24-9-12)26-20(29)18-14(22)5-4-6-15(18)23/h4-11H,3H2,1-2H3,(H,24,26,29).
What are the key properties of N-[5-[5-ethyl-2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]-2-pyridinyl]-2,6-difluorobenzamide?
N-[5-[5-ethyl-2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]-2-pyridinyl]-2,6-difluorobenzamide has a molecular weight of 425.46 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-ethyl-2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]-2-pyridinyl]-2,6-difluorobenzamide is sourced from PubChem (CID 45280082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).