5-amino-2-(2,6-difluorophenyl)-N-[5-(6-fluoro-6-methyl-1,4-diazepan-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide

C20H22F3N7OS — CID 71539716

IUPAC5-amino-2-(2,6-difluorophenyl)-N-[5-(6-fluoro-6-methyl-1,4-diazepan-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide
SMILESCn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCNCC(C)(F)C1
InChIInChI=1S/C20H22F3N7OS/c1-20(23)9-25-6-7-30(10-20)19-13(8-26-29(19)2)27-17(31)15-16(24)32-18(28-15)14-11(21)4-3-5-12(14)22/h3-5,8,25H,6-7,9-10,24H2,1-2H3,(H,27,31)
InChIKeyWECTVXABAOZDHV-UHFFFAOYSA-N
MW465.51 g/mol
LogP2.79
Rot. Bonds4

About 5-amino-2-(2,6-difluorophenyl)-N-[5-(6-fluoro-6-methyl-1,4-diazepan-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide

5-amino-2-(2,6-difluorophenyl)-N-[5-(6-fluoro-6-methyl-1,4-diazepan-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 71539716) has the molecular formula C20H22F3N7OS and a molecular weight of 465.51 g/mol. Its IUPAC name is 5-amino-2-(2,6-difluorophenyl)-N-[5-(6-fluoro-6-methyl-1,4-diazepan-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-2-(2,6-difluorophenyl)-N-[5-(6-fluoro-6-methyl-1,4-diazepan-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID71539716
Molecular FormulaC20H22F3N7OS
Molecular Weight465.51 g/mol
Exact Mass465.16
IUPAC Name5-amino-2-(2,6-difluorophenyl)-N-[5-(6-fluoro-6-methyl-1,4-diazepan-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide
SMILESCn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCNCC(C)(F)C1
InChIInChI=1S/C20H22F3N7OS/c1-20(23)9-25-6-7-30(10-20)19-13(8-26-29(19)2)27-17(31)15-16(24)32-18(28-15)14-11(21)4-3-5-12(14)22/h3-5,8,25H,6-7,9-10,24H2,1-2H3,(H,27,31)
InChIKeyWECTVXABAOZDHV-UHFFFAOYSA-N
XLogP2.79
TPSA101.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-amino-2-(2,6-difluorophenyl)-N-[5-(6-fluoro-6-methyl-1,4-diazepan-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide 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 5-amino-2-(2,6-difluorophenyl)-N-[5-(6-fluoro-6-methyl-1,4-diazepan-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-amino-2-(2,6-difluorophenyl)-N-[5-(6-fluoro-6-methyl-1,4-diazepan-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide (CID 71539716) is 5-amino-2-(2,6-difluorophenyl)-N-[5-(6-fluoro-6-methyl-1,4-diazepan-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-amino-2-(2,6-difluorophenyl)-N-[5-(6-fluoro-6-methyl-1,4-diazepan-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-amino-2-(2,6-difluorophenyl)-N-[5-(6-fluoro-6-methyl-1,4-diazepan-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide is Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCNCC(C)(F)C1.
What is the InChIKey of 5-amino-2-(2,6-difluorophenyl)-N-[5-(6-fluoro-6-methyl-1,4-diazepan-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is WECTVXABAOZDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N7OS/c1-20(23)9-25-6-7-30(10-20)19-13(8-26-29(19)2)27-17(31)15-16(24)32-18(28-15)14-11(21)4-3-5-12(14)22/h3-5,8,25H,6-7,9-10,24H2,1-2H3,(H,27,31).
What are the key properties of 5-amino-2-(2,6-difluorophenyl)-N-[5-(6-fluoro-6-methyl-1,4-diazepan-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide?
5-amino-2-(2,6-difluorophenyl)-N-[5-(6-fluoro-6-methyl-1,4-diazepan-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 465.51 g/mol, XLogP of 2.79, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(2,6-difluorophenyl)-N-[5-(6-fluoro-6-methyl-1,4-diazepan-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 71539716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).