N-[3-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-5-methyl-1H-pyrazol-4-yl]-2-[3-(dimethylcarbamoyl)-2,6-difluorophenyl]-1,3-thiazole-4-carboxamide

C23H25F3N6O3S — CID 118269790

About N-[3-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-5-methyl-1H-pyrazol-4-yl]-2-[3-(dimethylcarbamoyl)-2,6-difluorophenyl]-1,3-thiazole-4-carboxamide

N-[3-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-5-methyl-1H-pyrazol-4-yl]-2-[3-(dimethylcarbamoyl)-2,6-difluorophenyl]-1,3-thiazole-4-carboxamide (PubChem CID 118269790) has the molecular formula C23H25F3N6O3S and a molecular weight of 522.55 g/mol. Its IUPAC name is N-[3-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-5-methyl-1H-pyrazol-4-yl]-2-[3-(dimethylcarbamoyl)-2,6-difluorophenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-5-methyl-1H-pyrazol-4-yl]-2-[3-(dimethylcarbamoyl)-2,6-difluorophenyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 118269790
• Molecular Formula: C23H25F3N6O3S
• Molecular Weight: 522.55 g/mol
• Exact Mass: 522.17
• IUPAC Name: N-[3-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-5-methyl-1H-pyrazol-4-yl]-2-[3-(dimethylcarbamoyl)-2,6-difluorophenyl]-1,3-thiazole-4-carboxamide
• SMILES: Cc1[nH]nc([C@@H]2CC[C@@H](N)[C@H](F)CO2)c1NC(=O)c1csc(-c2c(F)ccc(C(=O)N(C)C)c2F)n1
• InChI: InChI=1S/C23H25F3N6O3S/c1-10-19(20(31-30-10)16-7-6-14(27)13(25)8-35-16)29-21(33)15-9-36-22(28-15)17-12(24)5-4-11(18(17)26)23(34)32(2)3/h4-5,9,13-14,16H,6-8,27H2,1-3H3,(H,29,33)(H,30,31)/t13-,14-,16+/m1/s1
• InChIKey: LXPILSAVVCXFLA-FMKPAKJESA-N
• XLogP: 3.59
• TPSA: 126.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.55
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-5-methyl-1H-pyrazol-4-yl]-2-[3-(dimethylcarbamoyl)-2,6-difluorophenyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[3-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-5-methyl-1H-pyrazol-4-yl]-2-[3-(dimethylcarbamoyl)-2,6-difluorophenyl]-1,3-thiazole-4-carboxamide (CID 118269790) is N-[3-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-5-methyl-1H-pyrazol-4-yl]-2-[3-(dimethylcarbamoyl)-2,6-difluorophenyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[3-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-5-methyl-1H-pyrazol-4-yl]-2-[3-(dimethylcarbamoyl)-2,6-difluorophenyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[3-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-5-methyl-1H-pyrazol-4-yl]-2-[3-(dimethylcarbamoyl)-2,6-difluorophenyl]-1,3-thiazole-4-carboxamide is Cc1[nH]nc([C@@H]2CC[C@@H](N)[C@H](F)CO2)c1NC(=O)c1csc(-c2c(F)ccc(C(=O)N(C)C)c2F)n1.

What is the InChIKey of N-[3-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-5-methyl-1H-pyrazol-4-yl]-2-[3-(dimethylcarbamoyl)-2,6-difluorophenyl]-1,3-thiazole-4-carboxamide?

The InChIKey is LXPILSAVVCXFLA-FMKPAKJESA-N. The full InChI is InChI=1S/C23H25F3N6O3S/c1-10-19(20(31-30-10)16-7-6-14(27)13(25)8-35-16)29-21(33)15-9-36-22(28-15)17-12(24)5-4-11(18(17)26)23(34)32(2)3/h4-5,9,13-14,16H,6-8,27H2,1-3H3,(H,29,33)(H,30,31)/t13-,14-,16+/m1/s1.

What are the key properties of N-[3-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-5-methyl-1H-pyrazol-4-yl]-2-[3-(dimethylcarbamoyl)-2,6-difluorophenyl]-1,3-thiazole-4-carboxamide?

N-[3-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-5-methyl-1H-pyrazol-4-yl]-2-[3-(dimethylcarbamoyl)-2,6-difluorophenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 522.55 g/mol, XLogP of 3.59, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-5-methyl-1H-pyrazol-4-yl]-2-[3-(dimethylcarbamoyl)-2,6-difluorophenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 118269790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).