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

C20H20F3N5O2S — CID 144595114

IUPAC5-amino-2-(2,6-difluorophenyl)-N-[5-(5-fluorooxepan-2-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide
SMILESCn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1C1CCC(F)CCO1
InChIInChI=1S/C20H20F3N5O2S/c1-28-17(14-6-5-10(21)7-8-30-14)13(9-25-28)26-19(29)16-18(24)31-20(27-16)15-11(22)3-2-4-12(15)23/h2-4,9-10,14H,5-8,24H2,1H3,(H,26,29)
InChIKeyOAUXSEBCKNPUQH-UHFFFAOYSA-N
MW451.47 g/mol
LogP4.24
Rot. Bonds4

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

5-amino-2-(2,6-difluorophenyl)-N-[5-(5-fluorooxepan-2-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 144595114) has the molecular formula C20H20F3N5O2S and a molecular weight of 451.47 g/mol. Its IUPAC name is 5-amino-2-(2,6-difluorophenyl)-N-[5-(5-fluorooxepan-2-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-2-(2,6-difluorophenyl)-N-[5-(5-fluorooxepan-2-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID144595114
Molecular FormulaC20H20F3N5O2S
Molecular Weight451.47 g/mol
Exact Mass451.13
IUPAC Name5-amino-2-(2,6-difluorophenyl)-N-[5-(5-fluorooxepan-2-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide
SMILESCn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1C1CCC(F)CCO1
InChIInChI=1S/C20H20F3N5O2S/c1-28-17(14-6-5-10(21)7-8-30-14)13(9-25-28)26-19(29)16-18(24)31-20(27-16)15-11(22)3-2-4-12(15)23/h2-4,9-10,14H,5-8,24H2,1H3,(H,26,29)
InChIKeyOAUXSEBCKNPUQH-UHFFFAOYSA-N
XLogP4.24
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-amino-N-[5-[(2R,4S,5S)-5-amino-4-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 90072677
5-amino-N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-fluoro-6-methylphenyl)-1,3-thiazole-4-carboxamide
CID 86713957
5-amino-N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-fluoro-6-methylphenyl)-1,3-thiazole-4-carboxamide
CID 86713928
5-amino-N-[5-(5-amino-6-methoxyoxepan-2-yl)-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 123862988
5-amino-N-[5-[(5S,6R)-5-amino-6-methoxyoxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 90071998
5-amino-N-[5-[(2S,5R,6R)-5-amino-6-methoxyoxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-chloro-6-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 86713933
5-amino-2-(2,6-difluorophenyl)-N-[5-(3-fluoropyrrolidin-1-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide
CID 67437258
5-amino-2-(2,6-difluorophenyl)-N-[5-[(3S)-3-fluoropyrrolidin-1-yl]-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide
CID 58464735
5-amino-2-(2,6-difluorophenyl)-N-[5-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide
CID 58465084
5-amino-N-[5-(4-aminopiperidin-1-yl)-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 53482333
5-amino-N-[5-[(2R)-5-amino-4,4-difluoro-5,6-dimethyloxan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 118270713
5-amino-N-[5-[(5S,6R)-5-amino-4,4-difluoro-5,6-dimethyloxan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 73437870

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(2,6-difluorophenyl)-N-[5-(5-fluorooxepan-2-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-amino-2-(2,6-difluorophenyl)-N-[5-(5-fluorooxepan-2-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide (CID 144595114) is 5-amino-2-(2,6-difluorophenyl)-N-[5-(5-fluorooxepan-2-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-amino-2-(2,6-difluorophenyl)-N-[5-(5-fluorooxepan-2-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-amino-2-(2,6-difluorophenyl)-N-[5-(5-fluorooxepan-2-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide is Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1C1CCC(F)CCO1.
What is the InChIKey of 5-amino-2-(2,6-difluorophenyl)-N-[5-(5-fluorooxepan-2-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is OAUXSEBCKNPUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O2S/c1-28-17(14-6-5-10(21)7-8-30-14)13(9-25-28)26-19(29)16-18(24)31-20(27-16)15-11(22)3-2-4-12(15)23/h2-4,9-10,14H,5-8,24H2,1H3,(H,26,29).
What are the key properties of 5-amino-2-(2,6-difluorophenyl)-N-[5-(5-fluorooxepan-2-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide?
5-amino-2-(2,6-difluorophenyl)-N-[5-(5-fluorooxepan-2-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 451.47 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(2,6-difluorophenyl)-N-[5-(5-fluorooxepan-2-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 144595114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).