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

C20H22F2N6O3S — CID 73437871

IUPAC5-amino-N-[5-[5-(aminomethyl)-5-methyl-1,3-dioxan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
SMILESCn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1C1OCC(C)(CN)CO1
InChIInChI=1S/C20H22F2N6O3S/c1-20(7-23)8-30-19(31-9-20)15-12(6-25-28(15)2)26-17(29)14-16(24)32-18(27-14)13-10(21)4-3-5-11(13)22/h3-6,19H,7-9,23-24H2,1-2H3,(H,26,29)
InChIKeyZVVFGYMXEIFRDR-UHFFFAOYSA-N
MW464.50 g/mol
LogP2.67
Rot. Bonds5

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

5-amino-N-[5-[5-(aminomethyl)-5-methyl-1,3-dioxan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 73437871) has the molecular formula C20H22F2N6O3S and a molecular weight of 464.50 g/mol. Its IUPAC name is 5-amino-N-[5-[5-(aminomethyl)-5-methyl-1,3-dioxan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[5-[5-(aminomethyl)-5-methyl-1,3-dioxan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
PubChem CID73437871
Molecular FormulaC20H22F2N6O3S
Molecular Weight464.50 g/mol
Exact Mass464.14
IUPAC Name5-amino-N-[5-[5-(aminomethyl)-5-methyl-1,3-dioxan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
SMILESCn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1C1OCC(C)(CN)CO1
InChIInChI=1S/C20H22F2N6O3S/c1-20(7-23)8-30-19(31-9-20)15-12(6-25-28(15)2)26-17(29)14-16(24)32-18(27-14)13-10(21)4-3-5-11(13)22/h3-6,19H,7-9,23-24H2,1-2H3,(H,26,29)
InChIKeyZVVFGYMXEIFRDR-UHFFFAOYSA-N
XLogP2.67
TPSA130.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 5-amino-N-[5-[5-(aminomethyl)-5-methyl-1,3-dioxan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-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-N-[5-[5-(aminomethyl)-5-methyl-1,3-dioxan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-amino-N-[5-[5-(aminomethyl)-5-methyl-1,3-dioxan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide (CID 73437871) is 5-amino-N-[5-[5-(aminomethyl)-5-methyl-1,3-dioxan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-[5-[5-(aminomethyl)-5-methyl-1,3-dioxan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-amino-N-[5-[5-(aminomethyl)-5-methyl-1,3-dioxan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide is Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1C1OCC(C)(CN)CO1.
What is the InChIKey of 5-amino-N-[5-[5-(aminomethyl)-5-methyl-1,3-dioxan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is ZVVFGYMXEIFRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N6O3S/c1-20(7-23)8-30-19(31-9-20)15-12(6-25-28(15)2)26-17(29)14-16(24)32-18(27-14)13-10(21)4-3-5-11(13)22/h3-6,19H,7-9,23-24H2,1-2H3,(H,26,29).
What are the key properties of 5-amino-N-[5-[5-(aminomethyl)-5-methyl-1,3-dioxan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
5-amino-N-[5-[5-(aminomethyl)-5-methyl-1,3-dioxan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 464.50 g/mol, XLogP of 2.67, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[5-[5-(aminomethyl)-5-methyl-1,3-dioxan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 73437871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).