N-[2-[2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-4-fluorophenyl]ethyl]-1,3-thiazole-4-carboxamide

C17H15F3N4OS — CID 155882951

IUPACN-[2-[2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-4-fluorophenyl]ethyl]-1,3-thiazole-4-carboxamide
SMILESCn1cc(-c2cc(F)ccc2CCNC(=O)c2cscn2)c(C(F)F)n1
InChIInChI=1S/C17H15F3N4OS/c1-24-7-13(15(23-24)16(19)20)12-6-11(18)3-2-10(12)4-5-21-17(25)14-8-26-9-22-14/h2-3,6-9,16H,4-5H2,1H3,(H,21,25)
InChIKeyHGTMHTQWVLLALI-UHFFFAOYSA-N
MW380.40 g/mol
LogP3.59
Rot. Bonds6

About N-[2-[2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-4-fluorophenyl]ethyl]-1,3-thiazole-4-carboxamide

N-[2-[2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-4-fluorophenyl]ethyl]-1,3-thiazole-4-carboxamide (PubChem CID 155882951) has the molecular formula C17H15F3N4OS and a molecular weight of 380.40 g/mol. Its IUPAC name is N-[2-[2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-4-fluorophenyl]ethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-4-fluorophenyl]ethyl]-1,3-thiazole-4-carboxamide
PubChem CID155882951
Molecular FormulaC17H15F3N4OS
Molecular Weight380.40 g/mol
Exact Mass380.09
IUPAC NameN-[2-[2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-4-fluorophenyl]ethyl]-1,3-thiazole-4-carboxamide
SMILESCn1cc(-c2cc(F)ccc2CCNC(=O)c2cscn2)c(C(F)F)n1
InChIInChI=1S/C17H15F3N4OS/c1-24-7-13(15(23-24)16(19)20)12-6-11(18)3-2-10(12)4-5-21-17(25)14-8-26-9-22-14/h2-3,6-9,16H,4-5H2,1H3,(H,21,25)
InChIKeyHGTMHTQWVLLALI-UHFFFAOYSA-N
XLogP3.59
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-4-fluorophenyl]ethyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-[2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-4-fluorophenyl]ethyl]-1,3-thiazole-4-carboxamide (CID 155882951) is N-[2-[2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-4-fluorophenyl]ethyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-[2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-4-fluorophenyl]ethyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-[2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-4-fluorophenyl]ethyl]-1,3-thiazole-4-carboxamide is Cn1cc(-c2cc(F)ccc2CCNC(=O)c2cscn2)c(C(F)F)n1.
What is the InChIKey of N-[2-[2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-4-fluorophenyl]ethyl]-1,3-thiazole-4-carboxamide?
The InChIKey is HGTMHTQWVLLALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4OS/c1-24-7-13(15(23-24)16(19)20)12-6-11(18)3-2-10(12)4-5-21-17(25)14-8-26-9-22-14/h2-3,6-9,16H,4-5H2,1H3,(H,21,25).
What are the key properties of N-[2-[2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-4-fluorophenyl]ethyl]-1,3-thiazole-4-carboxamide?
N-[2-[2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-4-fluorophenyl]ethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 380.40 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-4-fluorophenyl]ethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 155882951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).