N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[2,6-difluoro-4-[(3R)-oxolan-3-yl]oxyphenyl]-1,3-thiazole-4-carboxamide

C24H26F3N5O4S — CID 73438361

About N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[2,6-difluoro-4-[(3R)-oxolan-3-yl]oxyphenyl]-1,3-thiazole-4-carboxamide

N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[2,6-difluoro-4-[(3R)-oxolan-3-yl]oxyphenyl]-1,3-thiazole-4-carboxamide (PubChem CID 73438361) has the molecular formula C24H26F3N5O4S and a molecular weight of 537.56 g/mol. Its IUPAC name is N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[2,6-difluoro-4-[(3R)-oxolan-3-yl]oxyphenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[2,6-difluoro-4-[(3R)-oxolan-3-yl]oxyphenyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 73438361
• Molecular Formula: C24H26F3N5O4S
• Molecular Weight: 537.56 g/mol
• Exact Mass: 537.17
• IUPAC Name: N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[2,6-difluoro-4-[(3R)-oxolan-3-yl]oxyphenyl]-1,3-thiazole-4-carboxamide
• SMILES: Cn1ncc(NC(=O)c2csc(-c3c(F)cc(O[C@@H]4CCOC4)cc3F)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1
• InChI: InChI=1S/C24H26F3N5O4S/c1-32-22(20-3-2-17(28)16(27)10-35-20)18(8-29-32)30-23(33)19-11-37-24(31-19)21-14(25)6-13(7-15(21)26)36-12-4-5-34-9-12/h6-8,11-12,16-17,20H,2-5,9-10,28H2,1H3,(H,30,33)/t12-,16-,17-,20+/m1/s1
• InChIKey: FLBYITLVRZUOTE-HQNKDMIGSA-N
• XLogP: 3.76
• TPSA: 113.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.56
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[2,6-difluoro-4-[(3R)-oxolan-3-yl]oxyphenyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[2,6-difluoro-4-[(3R)-oxolan-3-yl]oxyphenyl]-1,3-thiazole-4-carboxamide (CID 73438361) is N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[2,6-difluoro-4-[(3R)-oxolan-3-yl]oxyphenyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[2,6-difluoro-4-[(3R)-oxolan-3-yl]oxyphenyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[2,6-difluoro-4-[(3R)-oxolan-3-yl]oxyphenyl]-1,3-thiazole-4-carboxamide is Cn1ncc(NC(=O)c2csc(-c3c(F)cc(O[C@@H]4CCOC4)cc3F)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1.

What is the InChIKey of N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[2,6-difluoro-4-[(3R)-oxolan-3-yl]oxyphenyl]-1,3-thiazole-4-carboxamide?

The InChIKey is FLBYITLVRZUOTE-HQNKDMIGSA-N. The full InChI is InChI=1S/C24H26F3N5O4S/c1-32-22(20-3-2-17(28)16(27)10-35-20)18(8-29-32)30-23(33)19-11-37-24(31-19)21-14(25)6-13(7-15(21)26)36-12-4-5-34-9-12/h6-8,11-12,16-17,20H,2-5,9-10,28H2,1H3,(H,30,33)/t12-,16-,17-,20+/m1/s1.

What are the key properties of N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[2,6-difluoro-4-[(3R)-oxolan-3-yl]oxyphenyl]-1,3-thiazole-4-carboxamide?

N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[2,6-difluoro-4-[(3R)-oxolan-3-yl]oxyphenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 537.56 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[2,6-difluoro-4-[(3R)-oxolan-3-yl]oxyphenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 73438361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).