5-amino-N-[5-(azepan-1-yl)-1-methylpyrazol-4-yl]-2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-1,3-thiazole-4-carboxamide

C25H29F3N6O2S — CID 123550549

About 5-amino-N-[5-(azepan-1-yl)-1-methylpyrazol-4-yl]-2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-1,3-thiazole-4-carboxamide

5-amino-N-[5-(azepan-1-yl)-1-methylpyrazol-4-yl]-2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 123550549) has the molecular formula C25H29F3N6O2S and a molecular weight of 534.61 g/mol. Its IUPAC name is 5-amino-N-[5-(azepan-1-yl)-1-methylpyrazol-4-yl]-2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-amino-N-[5-(azepan-1-yl)-1-methylpyrazol-4-yl]-2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 123550549
• Molecular Formula: C25H29F3N6O2S
• Molecular Weight: 534.61 g/mol
• Exact Mass: 534.20
• IUPAC Name: 5-amino-N-[5-(azepan-1-yl)-1-methylpyrazol-4-yl]-2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-1,3-thiazole-4-carboxamide
• SMILES: Cn1ncc(NC(=O)c2nc(-c3c(F)cc(C4(F)CCOCC4)cc3F)sc2N)c1N1CCCCCC1
• InChI: InChI=1S/C25H29F3N6O2S/c1-33-24(34-8-4-2-3-5-9-34)18(14-30-33)31-22(35)20-21(29)37-23(32-20)19-16(26)12-15(13-17(19)27)25(28)6-10-36-11-7-25/h12-14H,2-11,29H2,1H3,(H,31,35)
• InChIKey: GFCRZJGATASJNC-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 98.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.61
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[5-(azepan-1-yl)-1-methylpyrazol-4-yl]-2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 5-amino-N-[5-(azepan-1-yl)-1-methylpyrazol-4-yl]-2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-1,3-thiazole-4-carboxamide (CID 123550549) is 5-amino-N-[5-(azepan-1-yl)-1-methylpyrazol-4-yl]-2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 5-amino-N-[5-(azepan-1-yl)-1-methylpyrazol-4-yl]-2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 5-amino-N-[5-(azepan-1-yl)-1-methylpyrazol-4-yl]-2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-1,3-thiazole-4-carboxamide is Cn1ncc(NC(=O)c2nc(-c3c(F)cc(C4(F)CCOCC4)cc3F)sc2N)c1N1CCCCCC1.

What is the InChIKey of 5-amino-N-[5-(azepan-1-yl)-1-methylpyrazol-4-yl]-2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-1,3-thiazole-4-carboxamide?

The InChIKey is GFCRZJGATASJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N6O2S/c1-33-24(34-8-4-2-3-5-9-34)18(14-30-33)31-22(35)20-21(29)37-23(32-20)19-16(26)12-15(13-17(19)27)25(28)6-10-36-11-7-25/h12-14H,2-11,29H2,1H3,(H,31,35).

What are the key properties of 5-amino-N-[5-(azepan-1-yl)-1-methylpyrazol-4-yl]-2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-1,3-thiazole-4-carboxamide?

5-amino-N-[5-(azepan-1-yl)-1-methylpyrazol-4-yl]-2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 534.61 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-N-[5-(azepan-1-yl)-1-methylpyrazol-4-yl]-2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 123550549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).