N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-3-methyl-1,2-oxazole-4-carboxamide

C24H26F2N4O4 — CID 91668809

About N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-3-methyl-1,2-oxazole-4-carboxamide

N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-3-methyl-1,2-oxazole-4-carboxamide (PubChem CID 91668809) has the molecular formula C24H26F2N4O4 and a molecular weight of 472.49 g/mol. Its IUPAC name is N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-3-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-3-methyl-1,2-oxazole-4-carboxamide
• PubChem CID: 91668809
• Molecular Formula: C24H26F2N4O4
• Molecular Weight: 472.49 g/mol
• Exact Mass: 472.19
• IUPAC Name: N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-3-methyl-1,2-oxazole-4-carboxamide
• SMILES: Cc1nocc1C(=O)N[C@@H](C)c1ccc(OC2CCN(c3ccnc(OCC(F)F)c3)C2)cc1
• InChI: InChI=1S/C24H26F2N4O4/c1-15(28-24(31)21-13-33-29-16(21)2)17-3-5-19(6-4-17)34-20-8-10-30(12-20)18-7-9-27-23(11-18)32-14-22(25)26/h3-7,9,11,13,15,20,22H,8,10,12,14H2,1-2H3,(H,28,31)/t15-,20?/m0/s1
• InChIKey: UWZXPURMNCBPON-OOJLDXBWSA-N
• XLogP: 4.17
• TPSA: 89.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.49
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-3-methyl-1,2-oxazole-4-carboxamide?

The IUPAC name of N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-3-methyl-1,2-oxazole-4-carboxamide (CID 91668809) is N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-3-methyl-1,2-oxazole-4-carboxamide.

What is the SMILES notation for N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-3-methyl-1,2-oxazole-4-carboxamide?

The canonical SMILES for N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-3-methyl-1,2-oxazole-4-carboxamide is Cc1nocc1C(=O)N[C@@H](C)c1ccc(OC2CCN(c3ccnc(OCC(F)F)c3)C2)cc1.

What is the InChIKey of N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-3-methyl-1,2-oxazole-4-carboxamide?

The InChIKey is UWZXPURMNCBPON-OOJLDXBWSA-N. The full InChI is InChI=1S/C24H26F2N4O4/c1-15(28-24(31)21-13-33-29-16(21)2)17-3-5-19(6-4-17)34-20-8-10-30(12-20)18-7-9-27-23(11-18)32-14-22(25)26/h3-7,9,11,13,15,20,22H,8,10,12,14H2,1-2H3,(H,28,31)/t15-,20?/m0/s1.

What are the key properties of N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-3-methyl-1,2-oxazole-4-carboxamide?

N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-3-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 472.49 g/mol, XLogP of 4.17, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-3-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 91668809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).