N-[(1S)-1-[4-[(3R)-1-[2-[2,2-difluoroethyl(methyl)amino]-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

C21H26F3N5O2 — CID 91825025

About N-[(1S)-1-[4-[(3R)-1-[2-[2,2-difluoroethyl(methyl)amino]-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

N-[(1S)-1-[4-[(3R)-1-[2-[2,2-difluoroethyl(methyl)amino]-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 91825025) has the molecular formula C21H26F3N5O2 and a molecular weight of 437.47 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-[2-[2,2-difluoroethyl(methyl)amino]-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[4-[(3R)-1-[2-[2,2-difluoroethyl(methyl)amino]-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
• PubChem CID: 91825025
• Molecular Formula: C21H26F3N5O2
• Molecular Weight: 437.47 g/mol
• Exact Mass: 437.20
• IUPAC Name: N-[(1S)-1-[4-[(3R)-1-[2-[2,2-difluoroethyl(methyl)amino]-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
• SMILES: CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N(C)CC(F)F)ncc3F)C2)cc1
• InChI: InChI=1S/C21H26F3N5O2/c1-13(26-14(2)30)15-4-6-16(7-5-15)31-17-8-9-29(11-17)20-18(22)10-25-21(27-20)28(3)12-19(23)24/h4-7,10,13,17,19H,8-9,11-12H2,1-3H3,(H,26,30)/t13-,17+/m0/s1
• InChIKey: VQHWTJGUNYJHSK-SUMWQHHRSA-N
• XLogP: 3.17
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.47
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[(3R)-1-[2-[2,2-difluoroethyl(methyl)amino]-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?

The IUPAC name of N-[(1S)-1-[4-[(3R)-1-[2-[2,2-difluoroethyl(methyl)amino]-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 91825025) is N-[(1S)-1-[4-[(3R)-1-[2-[2,2-difluoroethyl(methyl)amino]-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

What is the SMILES notation for N-[(1S)-1-[4-[(3R)-1-[2-[2,2-difluoroethyl(methyl)amino]-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?

The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-[2-[2,2-difluoroethyl(methyl)amino]-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N(C)CC(F)F)ncc3F)C2)cc1.

What is the InChIKey of N-[(1S)-1-[4-[(3R)-1-[2-[2,2-difluoroethyl(methyl)amino]-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?

The InChIKey is VQHWTJGUNYJHSK-SUMWQHHRSA-N. The full InChI is InChI=1S/C21H26F3N5O2/c1-13(26-14(2)30)15-4-6-16(7-5-15)31-17-8-9-29(11-17)20-18(22)10-25-21(27-20)28(3)12-19(23)24/h4-7,10,13,17,19H,8-9,11-12H2,1-3H3,(H,26,30)/t13-,17+/m0/s1.

What are the key properties of N-[(1S)-1-[4-[(3R)-1-[2-[2,2-difluoroethyl(methyl)amino]-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?

N-[(1S)-1-[4-[(3R)-1-[2-[2,2-difluoroethyl(methyl)amino]-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 437.47 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[4-[(3R)-1-[2-[2,2-difluoroethyl(methyl)amino]-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 91825025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).