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

C21H21F4N5OS — CID 74983218

IUPAC5-amino-N-[5-(3,3-difluorocycloheptyl)-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
SMILESCn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1C1CCCCC(F)(F)C1
InChIInChI=1S/C21H21F4N5OS/c1-30-17(11-5-2-3-8-21(24,25)9-11)14(10-27-30)28-19(31)16-18(26)32-20(29-16)15-12(22)6-4-7-13(15)23/h4,6-7,10-11H,2-3,5,8-9,26H2,1H3,(H,28,31)
InChIKeySCWRRUBIWKDPPI-UHFFFAOYSA-N
MW467.49 g/mol
LogP5.34
Rot. Bonds4

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

5-amino-N-[5-(3,3-difluorocycloheptyl)-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 74983218) has the molecular formula C21H21F4N5OS and a molecular weight of 467.49 g/mol. Its IUPAC name is 5-amino-N-[5-(3,3-difluorocycloheptyl)-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[5-(3,3-difluorocycloheptyl)-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
PubChem CID74983218
Molecular FormulaC21H21F4N5OS
Molecular Weight467.49 g/mol
Exact Mass467.14
IUPAC Name5-amino-N-[5-(3,3-difluorocycloheptyl)-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
SMILESCn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1C1CCCCC(F)(F)C1
InChIInChI=1S/C21H21F4N5OS/c1-30-17(11-5-2-3-8-21(24,25)9-11)14(10-27-30)28-19(31)16-18(26)32-20(29-16)15-12(22)6-4-7-13(15)23/h4,6-7,10-11H,2-3,5,8-9,26H2,1H3,(H,28,31)
InChIKeySCWRRUBIWKDPPI-UHFFFAOYSA-N
XLogP5.34
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.49
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[5-(3,3-difluorocycloheptyl)-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-amino-N-[5-(3,3-difluorocycloheptyl)-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide (CID 74983218) is 5-amino-N-[5-(3,3-difluorocycloheptyl)-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-[5-(3,3-difluorocycloheptyl)-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-amino-N-[5-(3,3-difluorocycloheptyl)-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide is Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1C1CCCCC(F)(F)C1.
What is the InChIKey of 5-amino-N-[5-(3,3-difluorocycloheptyl)-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is SCWRRUBIWKDPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4N5OS/c1-30-17(11-5-2-3-8-21(24,25)9-11)14(10-27-30)28-19(31)16-18(26)32-20(29-16)15-12(22)6-4-7-13(15)23/h4,6-7,10-11H,2-3,5,8-9,26H2,1H3,(H,28,31).
What are the key properties of 5-amino-N-[5-(3,3-difluorocycloheptyl)-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
5-amino-N-[5-(3,3-difluorocycloheptyl)-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 467.49 g/mol, XLogP of 5.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[5-(3,3-difluorocycloheptyl)-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 74983218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).