N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-(4-chloro-2-fluorophenyl)-5-fluoropyridine-2-carboxamide

C22H21ClF3N5O2 — CID 90072334

About N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-(4-chloro-2-fluorophenyl)-5-fluoropyridine-2-carboxamide

N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-(4-chloro-2-fluorophenyl)-5-fluoropyridine-2-carboxamide (PubChem CID 90072334) has the molecular formula C22H21ClF3N5O2 and a molecular weight of 479.89 g/mol. Its IUPAC name is N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-(4-chloro-2-fluorophenyl)-5-fluoropyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-(4-chloro-2-fluorophenyl)-5-fluoropyridine-2-carboxamide
• PubChem CID: 90072334
• Molecular Formula: C22H21ClF3N5O2
• Molecular Weight: 479.89 g/mol
• Exact Mass: 479.13
• IUPAC Name: N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-(4-chloro-2-fluorophenyl)-5-fluoropyridine-2-carboxamide
• SMILES: Cn1ncc(NC(=O)c2ccc(F)c(-c3ccc(Cl)cc3F)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1
• InChI: InChI=1S/C22H21ClF3N5O2/c1-31-21(19-7-5-16(27)15(26)10-33-19)18(9-28-31)30-22(32)17-6-4-13(24)20(29-17)12-3-2-11(23)8-14(12)25/h2-4,6,8-9,15-16,19H,5,7,10,27H2,1H3,(H,30,32)/t15-,16-,19+/m1/s1
• InChIKey: CEPMAZUDOYFZFJ-MDZRGWNJSA-N
• XLogP: 4.18
• TPSA: 95.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.89
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-(4-chloro-2-fluorophenyl)-5-fluoropyridine-2-carboxamide?

The IUPAC name of N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-(4-chloro-2-fluorophenyl)-5-fluoropyridine-2-carboxamide (CID 90072334) is N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-(4-chloro-2-fluorophenyl)-5-fluoropyridine-2-carboxamide.

What is the SMILES notation for N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-(4-chloro-2-fluorophenyl)-5-fluoropyridine-2-carboxamide?

The canonical SMILES for N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-(4-chloro-2-fluorophenyl)-5-fluoropyridine-2-carboxamide is Cn1ncc(NC(=O)c2ccc(F)c(-c3ccc(Cl)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]-6-(4-chloro-2-fluorophenyl)-5-fluoropyridine-2-carboxamide?

The InChIKey is CEPMAZUDOYFZFJ-MDZRGWNJSA-N. The full InChI is InChI=1S/C22H21ClF3N5O2/c1-31-21(19-7-5-16(27)15(26)10-33-19)18(9-28-31)30-22(32)17-6-4-13(24)20(29-17)12-3-2-11(23)8-14(12)25/h2-4,6,8-9,15-16,19H,5,7,10,27H2,1H3,(H,30,32)/t15-,16-,19+/m1/s1.

What are the key properties of N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-(4-chloro-2-fluorophenyl)-5-fluoropyridine-2-carboxamide?

N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-6-(4-chloro-2-fluorophenyl)-5-fluoropyridine-2-carboxamide has a molecular weight of 479.89 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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]-6-(4-chloro-2-fluorophenyl)-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 90072334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).