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

C24H22ClF3N4O5 — CID 57382796

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

N-[3-[[(1R)-1-[5-[3-chloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]oxetan-3-yl]-3-methyl-1,2-oxazole-5-carboxamide (PubChem CID 57382796) has the molecular formula C24H22ClF3N4O5 and a molecular weight of 538.91 g/mol. Its IUPAC name is N-[3-[[(1R)-1-[5-[3-chloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]oxetan-3-yl]-3-methyl-1,2-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[(1R)-1-[5-[3-chloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]oxetan-3-yl]-3-methyl-1,2-oxazole-5-carboxamide
• PubChem CID: 57382796
• Molecular Formula: C24H22ClF3N4O5
• Molecular Weight: 538.91 g/mol
• Exact Mass: 538.12
• IUPAC Name: N-[3-[[(1R)-1-[5-[3-chloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]oxetan-3-yl]-3-methyl-1,2-oxazole-5-carboxamide
• SMILES: Cc1cc(C(=O)NC2(C(=O)N[C@H](C)c3ncc(-c4cccc(Cl)c4OCC(F)F)cc3F)COC2)on1
• InChI: InChI=1S/C24H22ClF3N4O5/c1-12-6-18(37-32-12)22(33)31-24(10-35-11-24)23(34)30-13(2)20-17(26)7-14(8-29-20)15-4-3-5-16(25)21(15)36-9-19(27)28/h3-8,13,19H,9-11H2,1-2H3,(H,30,34)(H,31,33)/t13-/m1/s1
• InChIKey: ZPASXNJRNODBMM-CYBMUJFWSA-N
• XLogP: 3.86
• TPSA: 115.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.91
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[3-[[(1R)-1-[5-[3-chloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]oxetan-3-yl]-3-methyl-1,2-oxazole-5-carboxamide (CID 57382796) is N-[3-[[(1R)-1-[5-[3-chloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]oxetan-3-yl]-3-methyl-1,2-oxazole-5-carboxamide.

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

The canonical SMILES for N-[3-[[(1R)-1-[5-[3-chloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]oxetan-3-yl]-3-methyl-1,2-oxazole-5-carboxamide is Cc1cc(C(=O)NC2(C(=O)N[C@H](C)c3ncc(-c4cccc(Cl)c4OCC(F)F)cc3F)COC2)on1.

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

The InChIKey is ZPASXNJRNODBMM-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H22ClF3N4O5/c1-12-6-18(37-32-12)22(33)31-24(10-35-11-24)23(34)30-13(2)20-17(26)7-14(8-29-20)15-4-3-5-16(25)21(15)36-9-19(27)28/h3-8,13,19H,9-11H2,1-2H3,(H,30,34)(H,31,33)/t13-/m1/s1.

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

N-[3-[[(1R)-1-[5-[3-chloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]oxetan-3-yl]-3-methyl-1,2-oxazole-5-carboxamide has a molecular weight of 538.91 g/mol, XLogP of 3.86, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[(1R)-1-[5-[3-chloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]oxetan-3-yl]-3-methyl-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 57382796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).