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

C20H22F2N6O2S — CID 53482960

IUPAC5-amino-2-(2,6-difluorophenyl)-N-[5-(4-hydroxyazepan-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide
SMILESCn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCCC(O)CC1
InChIInChI=1S/C20H22F2N6O2S/c1-27-20(28-8-3-4-11(29)7-9-28)14(10-24-27)25-18(30)16-17(23)31-19(26-16)15-12(21)5-2-6-13(15)22/h2,5-6,10-11,29H,3-4,7-9,23H2,1H3,(H,25,30)
InChIKeyIGYZGYVIMRJJRJ-UHFFFAOYSA-N
MW448.50 g/mol
LogP3.01
Rot. Bonds4

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

5-amino-2-(2,6-difluorophenyl)-N-[5-(4-hydroxyazepan-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 53482960) has the molecular formula C20H22F2N6O2S and a molecular weight of 448.50 g/mol. Its IUPAC name is 5-amino-2-(2,6-difluorophenyl)-N-[5-(4-hydroxyazepan-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-2-(2,6-difluorophenyl)-N-[5-(4-hydroxyazepan-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID53482960
Molecular FormulaC20H22F2N6O2S
Molecular Weight448.50 g/mol
Exact Mass448.15
IUPAC Name5-amino-2-(2,6-difluorophenyl)-N-[5-(4-hydroxyazepan-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide
SMILESCn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCCC(O)CC1
InChIInChI=1S/C20H22F2N6O2S/c1-27-20(28-8-3-4-11(29)7-9-28)14(10-24-27)25-18(30)16-17(23)31-19(26-16)15-12(21)5-2-6-13(15)22/h2,5-6,10-11,29H,3-4,7-9,23H2,1H3,(H,25,30)
InChIKeyIGYZGYVIMRJJRJ-UHFFFAOYSA-N
XLogP3.01
TPSA109.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(2,6-difluorophenyl)-N-[5-(4-hydroxyazepan-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-amino-2-(2,6-difluorophenyl)-N-[5-(4-hydroxyazepan-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide (CID 53482960) is 5-amino-2-(2,6-difluorophenyl)-N-[5-(4-hydroxyazepan-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-(4-hydroxyazepan-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-amino-2-(2,6-difluorophenyl)-N-[5-(4-hydroxyazepan-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide is Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCCC(O)CC1.
What is the InChIKey of 5-amino-2-(2,6-difluorophenyl)-N-[5-(4-hydroxyazepan-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is IGYZGYVIMRJJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N6O2S/c1-27-20(28-8-3-4-11(29)7-9-28)14(10-24-27)25-18(30)16-17(23)31-19(26-16)15-12(21)5-2-6-13(15)22/h2,5-6,10-11,29H,3-4,7-9,23H2,1H3,(H,25,30).
What are the key properties of 5-amino-2-(2,6-difluorophenyl)-N-[5-(4-hydroxyazepan-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide?
5-amino-2-(2,6-difluorophenyl)-N-[5-(4-hydroxyazepan-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 448.50 g/mol, XLogP of 3.01, 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-(4-hydroxyazepan-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 53482960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).