N-[3-[[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]oxetan-3-yl]pyrimidine-5-carboxamide

C25H20ClF2N7O4 — CID 57382750

About N-[3-[[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]oxetan-3-yl]pyrimidine-5-carboxamide

N-[3-[[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]oxetan-3-yl]pyrimidine-5-carboxamide (PubChem CID 57382750) has the molecular formula C25H20ClF2N7O4 and a molecular weight of 555.93 g/mol. Its IUPAC name is N-[3-[[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]oxetan-3-yl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]oxetan-3-yl]pyrimidine-5-carboxamide
• PubChem CID: 57382750
• Molecular Formula: C25H20ClF2N7O4
• Molecular Weight: 555.93 g/mol
• Exact Mass: 555.12
• IUPAC Name: N-[3-[[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]oxetan-3-yl]pyrimidine-5-carboxamide
• SMILES: Cc1nc(-c2c(F)cc(Cl)cc2-c2cnc([C@@H](C)NC(=O)C3(NC(=O)c4cncnc4)COC3)c(F)c2)no1
• InChI: InChI=1S/C25H20ClF2N7O4/c1-12(32-24(37)25(9-38-10-25)34-23(36)15-6-29-11-30-7-15)21-19(28)3-14(8-31-21)17-4-16(26)5-18(27)20(17)22-33-13(2)39-35-22/h3-8,11-12H,9-10H2,1-2H3,(H,32,37)(H,34,36)/t12-/m1/s1
• InChIKey: OGHMZCQTJNUTPP-GFCCVEGCSA-N
• XLogP: 3.20
• TPSA: 145.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.93
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]oxetan-3-yl]pyrimidine-5-carboxamide?

The IUPAC name of N-[3-[[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]oxetan-3-yl]pyrimidine-5-carboxamide (CID 57382750) is N-[3-[[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]oxetan-3-yl]pyrimidine-5-carboxamide.

What is the SMILES notation for N-[3-[[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]oxetan-3-yl]pyrimidine-5-carboxamide?

The canonical SMILES for N-[3-[[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]oxetan-3-yl]pyrimidine-5-carboxamide is Cc1nc(-c2c(F)cc(Cl)cc2-c2cnc([C@@H](C)NC(=O)C3(NC(=O)c4cncnc4)COC3)c(F)c2)no1.

What is the InChIKey of N-[3-[[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]oxetan-3-yl]pyrimidine-5-carboxamide?

The InChIKey is OGHMZCQTJNUTPP-GFCCVEGCSA-N. The full InChI is InChI=1S/C25H20ClF2N7O4/c1-12(32-24(37)25(9-38-10-25)34-23(36)15-6-29-11-30-7-15)21-19(28)3-14(8-31-21)17-4-16(26)5-18(27)20(17)22-33-13(2)39-35-22/h3-8,11-12H,9-10H2,1-2H3,(H,32,37)(H,34,36)/t12-/m1/s1.

What are the key properties of N-[3-[[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]oxetan-3-yl]pyrimidine-5-carboxamide?

N-[3-[[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]oxetan-3-yl]pyrimidine-5-carboxamide has a molecular weight of 555.93 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]oxetan-3-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 57382750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).