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

C21H25FN6O3S — CID 118385164

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

N-[3-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-5-methyl-1H-pyrazol-4-yl]-2-(5-methoxy-3-methyl-2-pyridinyl)-1,3-thiazole-4-carboxamide (PubChem CID 118385164) has the molecular formula C21H25FN6O3S and a molecular weight of 460.54 g/mol. Its IUPAC name is N-[3-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-5-methyl-1H-pyrazol-4-yl]-2-(5-methoxy-3-methyl-2-pyridinyl)-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-(5-methoxy-3-methyl-2-pyridinyl)-1,3-thiazole-4-carboxamide
• PubChem CID: 118385164
• Molecular Formula: C21H25FN6O3S
• Molecular Weight: 460.54 g/mol
• Exact Mass: 460.17
• IUPAC Name: N-[3-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-5-methyl-1H-pyrazol-4-yl]-2-(5-methoxy-3-methyl-2-pyridinyl)-1,3-thiazole-4-carboxamide
• SMILES: COc1cnc(-c2nc(C(=O)Nc3c([C@@H]4CC[C@@H](N)[C@H](F)CO4)n[nH]c3C)cs2)c(C)c1
• InChI: InChI=1S/C21H25FN6O3S/c1-10-6-12(30-3)7-24-17(10)21-25-15(9-32-21)20(29)26-18-11(2)27-28-19(18)16-5-4-14(23)13(22)8-31-16/h6-7,9,13-14,16H,4-5,8,23H2,1-3H3,(H,26,29)(H,27,28)/t13-,14-,16+/m1/s1
• InChIKey: SSKSPTXHEKHIEC-FMKPAKJESA-N
• XLogP: 3.32
• TPSA: 128.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.54
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-(5-methoxy-3-methyl-2-pyridinyl)-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-(5-methoxy-3-methyl-2-pyridinyl)-1,3-thiazole-4-carboxamide (CID 118385164) is N-[3-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-5-methyl-1H-pyrazol-4-yl]-2-(5-methoxy-3-methyl-2-pyridinyl)-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-(5-methoxy-3-methyl-2-pyridinyl)-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-(5-methoxy-3-methyl-2-pyridinyl)-1,3-thiazole-4-carboxamide is COc1cnc(-c2nc(C(=O)Nc3c([C@@H]4CC[C@@H](N)[C@H](F)CO4)n[nH]c3C)cs2)c(C)c1.

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

The InChIKey is SSKSPTXHEKHIEC-FMKPAKJESA-N. The full InChI is InChI=1S/C21H25FN6O3S/c1-10-6-12(30-3)7-24-17(10)21-25-15(9-32-21)20(29)26-18-11(2)27-28-19(18)16-5-4-14(23)13(22)8-31-16/h6-7,9,13-14,16H,4-5,8,23H2,1-3H3,(H,26,29)(H,27,28)/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-(5-methoxy-3-methyl-2-pyridinyl)-1,3-thiazole-4-carboxamide?

N-[3-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-5-methyl-1H-pyrazol-4-yl]-2-(5-methoxy-3-methyl-2-pyridinyl)-1,3-thiazole-4-carboxamide has a molecular weight of 460.54 g/mol, XLogP of 3.32, 5 rotatable bonds, 3 hydrogen bond donors, and 8 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-(5-methoxy-3-methyl-2-pyridinyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 118385164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).