N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[(2,2,2-trifluoroacetyl)amino]oxetane-3-carboxamide

C21H17ClF5N7O3 — CID 57382921

About N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[(2,2,2-trifluoroacetyl)amino]oxetane-3-carboxamide

N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[(2,2,2-trifluoroacetyl)amino]oxetane-3-carboxamide (PubChem CID 57382921) has the molecular formula C21H17ClF5N7O3 and a molecular weight of 545.86 g/mol. Its IUPAC name is N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[(2,2,2-trifluoroacetyl)amino]oxetane-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[(2,2,2-trifluoroacetyl)amino]oxetane-3-carboxamide
• PubChem CID: 57382921
• Molecular Formula: C21H17ClF5N7O3
• Molecular Weight: 545.86 g/mol
• Exact Mass: 545.10
• IUPAC Name: N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[(2,2,2-trifluoroacetyl)amino]oxetane-3-carboxamide
• SMILES: C[C@@H](NC(=O)C1(NC(=O)C(F)(F)F)COC1)c1ncc(-c2cc(Cl)cc(F)c2-c2nnn(C)n2)cc1F
• InChI: InChI=1S/C21H17ClF5N7O3/c1-9(29-18(35)20(7-37-8-20)30-19(36)21(25,26)27)16-14(24)3-10(6-28-16)12-4-11(22)5-13(23)15(12)17-31-33-34(2)32-17/h3-6,9H,7-8H2,1-2H3,(H,29,35)(H,30,36)/t9-/m1/s1
• InChIKey: YQTVGZGNIPYMTJ-SECBINFHSA-N
• XLogP: 2.50
• TPSA: 123.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.86
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[(2,2,2-trifluoroacetyl)amino]oxetane-3-carboxamide?

The IUPAC name of N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[(2,2,2-trifluoroacetyl)amino]oxetane-3-carboxamide (CID 57382921) is N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[(2,2,2-trifluoroacetyl)amino]oxetane-3-carboxamide.

What is the SMILES notation for N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[(2,2,2-trifluoroacetyl)amino]oxetane-3-carboxamide?

The canonical SMILES for N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[(2,2,2-trifluoroacetyl)amino]oxetane-3-carboxamide is C[C@@H](NC(=O)C1(NC(=O)C(F)(F)F)COC1)c1ncc(-c2cc(Cl)cc(F)c2-c2nnn(C)n2)cc1F.

What is the InChIKey of N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[(2,2,2-trifluoroacetyl)amino]oxetane-3-carboxamide?

The InChIKey is YQTVGZGNIPYMTJ-SECBINFHSA-N. The full InChI is InChI=1S/C21H17ClF5N7O3/c1-9(29-18(35)20(7-37-8-20)30-19(36)21(25,26)27)16-14(24)3-10(6-28-16)12-4-11(22)5-13(23)15(12)17-31-33-34(2)32-17/h3-6,9H,7-8H2,1-2H3,(H,29,35)(H,30,36)/t9-/m1/s1.

What are the key properties of N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[(2,2,2-trifluoroacetyl)amino]oxetane-3-carboxamide?

N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[(2,2,2-trifluoroacetyl)amino]oxetane-3-carboxamide has a molecular weight of 545.86 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[(2,2,2-trifluoroacetyl)amino]oxetane-3-carboxamide is sourced from PubChem (CID 57382921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).