N-[3-(2-tert-butyl-1,3-thiazol-5-yl)-4-cyclobutyl-1-methylpyrazol-5-yl]-3,3-difluorocyclobutane-1-carboxamide

C20H26F2N4OS — CID 169169583

IUPACN-[3-(2-tert-butyl-1,3-thiazol-5-yl)-4-cyclobutyl-1-methylpyrazol-5-yl]-3,3-difluorocyclobutane-1-carboxamide
SMILESCn1nc(-c2cnc(C(C)(C)C)s2)c(C2CCC2)c1NC(=O)C1CC(F)(F)C1
InChIInChI=1S/C20H26F2N4OS/c1-19(2,3)18-23-10-13(28-18)15-14(11-6-5-7-11)16(26(4)25-15)24-17(27)12-8-20(21,22)9-12/h10-12H,5-9H2,1-4H3,(H,24,27)
InChIKeyFTHVIYYVRCLFNN-UHFFFAOYSA-N
MW408.52 g/mol
LogP5.09
Rot. Bonds4

About N-[3-(2-tert-butyl-1,3-thiazol-5-yl)-4-cyclobutyl-1-methylpyrazol-5-yl]-3,3-difluorocyclobutane-1-carboxamide

N-[3-(2-tert-butyl-1,3-thiazol-5-yl)-4-cyclobutyl-1-methylpyrazol-5-yl]-3,3-difluorocyclobutane-1-carboxamide (PubChem CID 169169583) has the molecular formula C20H26F2N4OS and a molecular weight of 408.52 g/mol. Its IUPAC name is N-[3-(2-tert-butyl-1,3-thiazol-5-yl)-4-cyclobutyl-1-methylpyrazol-5-yl]-3,3-difluorocyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[3-(2-tert-butyl-1,3-thiazol-5-yl)-4-cyclobutyl-1-methylpyrazol-5-yl]-3,3-difluorocyclobutane-1-carboxamide
PubChem CID169169583
Molecular FormulaC20H26F2N4OS
Molecular Weight408.52 g/mol
Exact Mass408.18
IUPAC NameN-[3-(2-tert-butyl-1,3-thiazol-5-yl)-4-cyclobutyl-1-methylpyrazol-5-yl]-3,3-difluorocyclobutane-1-carboxamide
SMILESCn1nc(-c2cnc(C(C)(C)C)s2)c(C2CCC2)c1NC(=O)C1CC(F)(F)C1
InChIInChI=1S/C20H26F2N4OS/c1-19(2,3)18-23-10-13(28-18)15-14(11-6-5-7-11)16(26(4)25-15)24-17(27)12-8-20(21,22)9-12/h10-12H,5-9H2,1-4H3,(H,24,27)
InChIKeyFTHVIYYVRCLFNN-UHFFFAOYSA-N
XLogP5.09
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.52
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-tert-butyl-1,3-thiazol-5-yl)-4-cyclobutyl-1-methylpyrazol-5-yl]-3,3-difluorocyclobutane-1-carboxamide?
The IUPAC name of N-[3-(2-tert-butyl-1,3-thiazol-5-yl)-4-cyclobutyl-1-methylpyrazol-5-yl]-3,3-difluorocyclobutane-1-carboxamide (CID 169169583) is N-[3-(2-tert-butyl-1,3-thiazol-5-yl)-4-cyclobutyl-1-methylpyrazol-5-yl]-3,3-difluorocyclobutane-1-carboxamide.
What is the SMILES notation for N-[3-(2-tert-butyl-1,3-thiazol-5-yl)-4-cyclobutyl-1-methylpyrazol-5-yl]-3,3-difluorocyclobutane-1-carboxamide?
The canonical SMILES for N-[3-(2-tert-butyl-1,3-thiazol-5-yl)-4-cyclobutyl-1-methylpyrazol-5-yl]-3,3-difluorocyclobutane-1-carboxamide is Cn1nc(-c2cnc(C(C)(C)C)s2)c(C2CCC2)c1NC(=O)C1CC(F)(F)C1.
What is the InChIKey of N-[3-(2-tert-butyl-1,3-thiazol-5-yl)-4-cyclobutyl-1-methylpyrazol-5-yl]-3,3-difluorocyclobutane-1-carboxamide?
The InChIKey is FTHVIYYVRCLFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F2N4OS/c1-19(2,3)18-23-10-13(28-18)15-14(11-6-5-7-11)16(26(4)25-15)24-17(27)12-8-20(21,22)9-12/h10-12H,5-9H2,1-4H3,(H,24,27).
What are the key properties of N-[3-(2-tert-butyl-1,3-thiazol-5-yl)-4-cyclobutyl-1-methylpyrazol-5-yl]-3,3-difluorocyclobutane-1-carboxamide?
N-[3-(2-tert-butyl-1,3-thiazol-5-yl)-4-cyclobutyl-1-methylpyrazol-5-yl]-3,3-difluorocyclobutane-1-carboxamide has a molecular weight of 408.52 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-tert-butyl-1,3-thiazol-5-yl)-4-cyclobutyl-1-methylpyrazol-5-yl]-3,3-difluorocyclobutane-1-carboxamide is sourced from PubChem (CID 169169583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).