N-[3-[(3S)-3-[4-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]butanoyl]oxetan-3-yl]-2-methoxypyrimidine-5-carboxamide

C27H24ClF2N7O4 — CID 160824910

About N-[3-[(3S)-3-[4-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]butanoyl]oxetan-3-yl]-2-methoxypyrimidine-5-carboxamide

N-[3-[(3S)-3-[4-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]butanoyl]oxetan-3-yl]-2-methoxypyrimidine-5-carboxamide (PubChem CID 160824910) has the molecular formula C27H24ClF2N7O4 and a molecular weight of 583.98 g/mol. Its IUPAC name is N-[3-[(3S)-3-[4-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]butanoyl]oxetan-3-yl]-2-methoxypyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(3S)-3-[4-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]butanoyl]oxetan-3-yl]-2-methoxypyrimidine-5-carboxamide
• PubChem CID: 160824910
• Molecular Formula: C27H24ClF2N7O4
• Molecular Weight: 583.98 g/mol
• Exact Mass: 583.15
• IUPAC Name: N-[3-[(3S)-3-[4-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]butanoyl]oxetan-3-yl]-2-methoxypyrimidine-5-carboxamide
• SMILES: COc1ncc(C(=O)NC2(C(=O)C[C@H](C)c3ccc(-c4cc(Cl)cc(F)c4-c4nnn(C)n4)cc3F)COC2)cn1
• InChI: InChI=1S/C27H24ClF2N7O4/c1-14(6-22(38)27(12-41-13-27)33-25(39)16-10-31-26(40-3)32-11-16)18-5-4-15(7-20(18)29)19-8-17(28)9-21(30)23(19)24-34-36-37(2)35-24/h4-5,7-11,14H,6,12-13H2,1-3H3,(H,33,39)/t14-/m0/s1
• InChIKey: SGAKWNBEONPJCP-AWEZNQCLSA-N
• XLogP: 3.54
• TPSA: 134.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.98
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3S)-3-[4-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]butanoyl]oxetan-3-yl]-2-methoxypyrimidine-5-carboxamide?

The IUPAC name of N-[3-[(3S)-3-[4-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]butanoyl]oxetan-3-yl]-2-methoxypyrimidine-5-carboxamide (CID 160824910) is N-[3-[(3S)-3-[4-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]butanoyl]oxetan-3-yl]-2-methoxypyrimidine-5-carboxamide.

What is the SMILES notation for N-[3-[(3S)-3-[4-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]butanoyl]oxetan-3-yl]-2-methoxypyrimidine-5-carboxamide?

The canonical SMILES for N-[3-[(3S)-3-[4-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]butanoyl]oxetan-3-yl]-2-methoxypyrimidine-5-carboxamide is COc1ncc(C(=O)NC2(C(=O)C[C@H](C)c3ccc(-c4cc(Cl)cc(F)c4-c4nnn(C)n4)cc3F)COC2)cn1.

What is the InChIKey of N-[3-[(3S)-3-[4-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]butanoyl]oxetan-3-yl]-2-methoxypyrimidine-5-carboxamide?

The InChIKey is SGAKWNBEONPJCP-AWEZNQCLSA-N. The full InChI is InChI=1S/C27H24ClF2N7O4/c1-14(6-22(38)27(12-41-13-27)33-25(39)16-10-31-26(40-3)32-11-16)18-5-4-15(7-20(18)29)19-8-17(28)9-21(30)23(19)24-34-36-37(2)35-24/h4-5,7-11,14H,6,12-13H2,1-3H3,(H,33,39)/t14-/m0/s1.

What are the key properties of N-[3-[(3S)-3-[4-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]butanoyl]oxetan-3-yl]-2-methoxypyrimidine-5-carboxamide?

N-[3-[(3S)-3-[4-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]butanoyl]oxetan-3-yl]-2-methoxypyrimidine-5-carboxamide has a molecular weight of 583.98 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(3S)-3-[4-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]butanoyl]oxetan-3-yl]-2-methoxypyrimidine-5-carboxamide is sourced from PubChem (CID 160824910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).