N-[4-cyclobutyl-1-methyl-5-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-3-yl]-3,3-difluorocyclobutane-1-carboxamide

C17H17F5N4OS — CID 169169877

IUPACN-[4-cyclobutyl-1-methyl-5-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-3-yl]-3,3-difluorocyclobutane-1-carboxamide
SMILESCn1nc(NC(=O)C2CC(F)(F)C2)c(C2CCC2)c1-c1cnc(C(F)(F)F)s1
InChIInChI=1S/C17H17F5N4OS/c1-26-12(10-7-23-15(28-10)17(20,21)22)11(8-3-2-4-8)13(25-26)24-14(27)9-5-16(18,19)6-9/h7-9H,2-6H2,1H3,(H,24,25,27)
InChIKeyNRFRTZQBQGOUKT-UHFFFAOYSA-N
MW420.41 g/mol
LogP4.81
Rot. Bonds4

About N-[4-cyclobutyl-1-methyl-5-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-3-yl]-3,3-difluorocyclobutane-1-carboxamide

N-[4-cyclobutyl-1-methyl-5-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-3-yl]-3,3-difluorocyclobutane-1-carboxamide (PubChem CID 169169877) has the molecular formula C17H17F5N4OS and a molecular weight of 420.41 g/mol. Its IUPAC name is N-[4-cyclobutyl-1-methyl-5-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-3-yl]-3,3-difluorocyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[4-cyclobutyl-1-methyl-5-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-3-yl]-3,3-difluorocyclobutane-1-carboxamide
PubChem CID169169877
Molecular FormulaC17H17F5N4OS
Molecular Weight420.41 g/mol
Exact Mass420.10
IUPAC NameN-[4-cyclobutyl-1-methyl-5-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-3-yl]-3,3-difluorocyclobutane-1-carboxamide
SMILESCn1nc(NC(=O)C2CC(F)(F)C2)c(C2CCC2)c1-c1cnc(C(F)(F)F)s1
InChIInChI=1S/C17H17F5N4OS/c1-26-12(10-7-23-15(28-10)17(20,21)22)11(8-3-2-4-8)13(25-26)24-14(27)9-5-16(18,19)6-9/h7-9H,2-6H2,1H3,(H,24,25,27)
InChIKeyNRFRTZQBQGOUKT-UHFFFAOYSA-N
XLogP4.81
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.41
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-cyclobutyl-1-methyl-5-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-3-yl]-3,3-difluorocyclobutane-1-carboxamide?
The IUPAC name of N-[4-cyclobutyl-1-methyl-5-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-3-yl]-3,3-difluorocyclobutane-1-carboxamide (CID 169169877) is N-[4-cyclobutyl-1-methyl-5-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-3-yl]-3,3-difluorocyclobutane-1-carboxamide.
What is the SMILES notation for N-[4-cyclobutyl-1-methyl-5-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-3-yl]-3,3-difluorocyclobutane-1-carboxamide?
The canonical SMILES for N-[4-cyclobutyl-1-methyl-5-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-3-yl]-3,3-difluorocyclobutane-1-carboxamide is Cn1nc(NC(=O)C2CC(F)(F)C2)c(C2CCC2)c1-c1cnc(C(F)(F)F)s1.
What is the InChIKey of N-[4-cyclobutyl-1-methyl-5-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-3-yl]-3,3-difluorocyclobutane-1-carboxamide?
The InChIKey is NRFRTZQBQGOUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F5N4OS/c1-26-12(10-7-23-15(28-10)17(20,21)22)11(8-3-2-4-8)13(25-26)24-14(27)9-5-16(18,19)6-9/h7-9H,2-6H2,1H3,(H,24,25,27).
What are the key properties of N-[4-cyclobutyl-1-methyl-5-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-3-yl]-3,3-difluorocyclobutane-1-carboxamide?
N-[4-cyclobutyl-1-methyl-5-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-3-yl]-3,3-difluorocyclobutane-1-carboxamide has a molecular weight of 420.41 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyclobutyl-1-methyl-5-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrazol-3-yl]-3,3-difluorocyclobutane-1-carboxamide is sourced from PubChem (CID 169169877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).