[4-[ethyl-[5-[4-[(2,2,2-trifluoroacetyl)amino]azepan-1-yl]-1H-pyrazol-4-yl]carbamoyl]-2-(2-fluorophenyl)-1,3-thiazol-5-yl]carbamic acid

C24H25F4N7O4S — CID 123931016

IUPAC[4-[ethyl-[5-[4-[(2,2,2-trifluoroacetyl)amino]azepan-1-yl]-1H-pyrazol-4-yl]carbamoyl]-2-(2-fluorophenyl)-1,3-thiazol-5-yl]carbamic acid
SMILESCCN(C(=O)c1nc(-c2ccccc2F)sc1NC(=O)O)c1cn[nH]c1N1CCCC(NC(=O)C(F)(F)F)CC1
InChIInChI=1S/C24H25F4N7O4S/c1-2-35(21(36)17-20(32-23(38)39)40-19(31-17)14-7-3-4-8-15(14)25)16-12-29-33-18(16)34-10-5-6-13(9-11-34)30-22(37)24(26,27)28/h3-4,7-8,12-13,32H,2,5-6,9-11H2,1H3,(H,29,33)(H,30,37)(H,38,39)
InChIKeyFQDJFGCIGSYULI-UHFFFAOYSA-N
MW583.57 g/mol
LogP4.47
Rot. Bonds7

About [4-[ethyl-[5-[4-[(2,2,2-trifluoroacetyl)amino]azepan-1-yl]-1H-pyrazol-4-yl]carbamoyl]-2-(2-fluorophenyl)-1,3-thiazol-5-yl]carbamic acid

[4-[ethyl-[5-[4-[(2,2,2-trifluoroacetyl)amino]azepan-1-yl]-1H-pyrazol-4-yl]carbamoyl]-2-(2-fluorophenyl)-1,3-thiazol-5-yl]carbamic acid (PubChem CID 123931016) has the molecular formula C24H25F4N7O4S and a molecular weight of 583.57 g/mol. Its IUPAC name is [4-[ethyl-[5-[4-[(2,2,2-trifluoroacetyl)amino]azepan-1-yl]-1H-pyrazol-4-yl]carbamoyl]-2-(2-fluorophenyl)-1,3-thiazol-5-yl]carbamic acid.

Molecular Properties

Compound Name[4-[ethyl-[5-[4-[(2,2,2-trifluoroacetyl)amino]azepan-1-yl]-1H-pyrazol-4-yl]carbamoyl]-2-(2-fluorophenyl)-1,3-thiazol-5-yl]carbamic acid
PubChem CID123931016
Molecular FormulaC24H25F4N7O4S
Molecular Weight583.57 g/mol
Exact Mass583.16
IUPAC Name[4-[ethyl-[5-[4-[(2,2,2-trifluoroacetyl)amino]azepan-1-yl]-1H-pyrazol-4-yl]carbamoyl]-2-(2-fluorophenyl)-1,3-thiazol-5-yl]carbamic acid
SMILESCCN(C(=O)c1nc(-c2ccccc2F)sc1NC(=O)O)c1cn[nH]c1N1CCCC(NC(=O)C(F)(F)F)CC1
InChIInChI=1S/C24H25F4N7O4S/c1-2-35(21(36)17-20(32-23(38)39)40-19(31-17)14-7-3-4-8-15(14)25)16-12-29-33-18(16)34-10-5-6-13(9-11-34)30-22(37)24(26,27)28/h3-4,7-8,12-13,32H,2,5-6,9-11H2,1H3,(H,29,33)(H,30,37)(H,38,39)
InChIKeyFQDJFGCIGSYULI-UHFFFAOYSA-N
XLogP4.47
TPSA143.55 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.57
LogP ≤ 54.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [4-[ethyl-[5-[4-[(2,2,2-trifluoroacetyl)amino]azepan-1-yl]-1H-pyrazol-4-yl]carbamoyl]-2-(2-fluorophenyl)-1,3-thiazol-5-yl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[ethyl-[5-[4-[(2,2,2-trifluoroacetyl)amino]azepan-1-yl]-1H-pyrazol-4-yl]carbamoyl]-2-(2-fluorophenyl)-1,3-thiazol-5-yl]carbamic acid?
The IUPAC name of [4-[ethyl-[5-[4-[(2,2,2-trifluoroacetyl)amino]azepan-1-yl]-1H-pyrazol-4-yl]carbamoyl]-2-(2-fluorophenyl)-1,3-thiazol-5-yl]carbamic acid (CID 123931016) is [4-[ethyl-[5-[4-[(2,2,2-trifluoroacetyl)amino]azepan-1-yl]-1H-pyrazol-4-yl]carbamoyl]-2-(2-fluorophenyl)-1,3-thiazol-5-yl]carbamic acid.
What is the SMILES notation for [4-[ethyl-[5-[4-[(2,2,2-trifluoroacetyl)amino]azepan-1-yl]-1H-pyrazol-4-yl]carbamoyl]-2-(2-fluorophenyl)-1,3-thiazol-5-yl]carbamic acid?
The canonical SMILES for [4-[ethyl-[5-[4-[(2,2,2-trifluoroacetyl)amino]azepan-1-yl]-1H-pyrazol-4-yl]carbamoyl]-2-(2-fluorophenyl)-1,3-thiazol-5-yl]carbamic acid is CCN(C(=O)c1nc(-c2ccccc2F)sc1NC(=O)O)c1cn[nH]c1N1CCCC(NC(=O)C(F)(F)F)CC1.
What is the InChIKey of [4-[ethyl-[5-[4-[(2,2,2-trifluoroacetyl)amino]azepan-1-yl]-1H-pyrazol-4-yl]carbamoyl]-2-(2-fluorophenyl)-1,3-thiazol-5-yl]carbamic acid?
The InChIKey is FQDJFGCIGSYULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F4N7O4S/c1-2-35(21(36)17-20(32-23(38)39)40-19(31-17)14-7-3-4-8-15(14)25)16-12-29-33-18(16)34-10-5-6-13(9-11-34)30-22(37)24(26,27)28/h3-4,7-8,12-13,32H,2,5-6,9-11H2,1H3,(H,29,33)(H,30,37)(H,38,39).
What are the key properties of [4-[ethyl-[5-[4-[(2,2,2-trifluoroacetyl)amino]azepan-1-yl]-1H-pyrazol-4-yl]carbamoyl]-2-(2-fluorophenyl)-1,3-thiazol-5-yl]carbamic acid?
[4-[ethyl-[5-[4-[(2,2,2-trifluoroacetyl)amino]azepan-1-yl]-1H-pyrazol-4-yl]carbamoyl]-2-(2-fluorophenyl)-1,3-thiazol-5-yl]carbamic acid has a molecular weight of 583.57 g/mol, XLogP of 4.47, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[ethyl-[5-[4-[(2,2,2-trifluoroacetyl)amino]azepan-1-yl]-1H-pyrazol-4-yl]carbamoyl]-2-(2-fluorophenyl)-1,3-thiazol-5-yl]carbamic acid is sourced from PubChem (CID 123931016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).