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

C19H20F2N6O2S — CID 73437701

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

N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-fluoro-2-pyridinyl)-1,3-thiazole-4-carboxamide (PubChem CID 73437701) has the molecular formula C19H20F2N6O2S and a molecular weight of 434.47 g/mol. Its IUPAC name is N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-fluoro-2-pyridinyl)-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-(3-fluoro-2-pyridinyl)-1,3-thiazole-4-carboxamide
• PubChem CID: 73437701
• Molecular Formula: C19H20F2N6O2S
• Molecular Weight: 434.47 g/mol
• Exact Mass: 434.13
• IUPAC Name: N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-fluoro-2-pyridinyl)-1,3-thiazole-4-carboxamide
• SMILES: Cn1ncc(NC(=O)c2csc(-c3ncccc3F)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1
• InChI: InChI=1S/C19H20F2N6O2S/c1-27-17(15-5-4-12(22)11(21)8-29-15)13(7-24-27)25-18(28)14-9-30-19(26-14)16-10(20)3-2-6-23-16/h2-3,6-7,9,11-12,15H,4-5,8,22H2,1H3,(H,25,28)/t11-,12-,15+/m1/s1
• InChIKey: UKVKBARJCNXEHR-JMSVASOKSA-N
• XLogP: 2.85
• TPSA: 107.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.47
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(3-fluoro-2-pyridinyl)-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-(3-fluoro-2-pyridinyl)-1,3-thiazole-4-carboxamide (CID 73437701) is N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-fluoro-2-pyridinyl)-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-(3-fluoro-2-pyridinyl)-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-(3-fluoro-2-pyridinyl)-1,3-thiazole-4-carboxamide is Cn1ncc(NC(=O)c2csc(-c3ncccc3F)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-(3-fluoro-2-pyridinyl)-1,3-thiazole-4-carboxamide?

The InChIKey is UKVKBARJCNXEHR-JMSVASOKSA-N. The full InChI is InChI=1S/C19H20F2N6O2S/c1-27-17(15-5-4-12(22)11(21)8-29-15)13(7-24-27)25-18(28)14-9-30-19(26-14)16-10(20)3-2-6-23-16/h2-3,6-7,9,11-12,15H,4-5,8,22H2,1H3,(H,25,28)/t11-,12-,15+/m1/s1.

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

N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-fluoro-2-pyridinyl)-1,3-thiazole-4-carboxamide has a molecular weight of 434.47 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 8 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-(3-fluoro-2-pyridinyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 73437701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).