N,N-diethyl-1-[5-[(3R)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]oxy]-2-hydroxy-2-methylpyrrolidin-1-yl]pyrimidin-2-yl]azetidine-3-carboxamide

C28H33FN6O4 — CID 167004256

About N,N-diethyl-1-[5-[(3R)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]oxy]-2-hydroxy-2-methylpyrrolidin-1-yl]pyrimidin-2-yl]azetidine-3-carboxamide

N,N-diethyl-1-[5-[(3R)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]oxy]-2-hydroxy-2-methylpyrrolidin-1-yl]pyrimidin-2-yl]azetidine-3-carboxamide (PubChem CID 167004256) has the molecular formula C28H33FN6O4 and a molecular weight of 536.61 g/mol. Its IUPAC name is N,N-diethyl-1-[5-[(3R)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]oxy]-2-hydroxy-2-methylpyrrolidin-1-yl]pyrimidin-2-yl]azetidine-3-carboxamide.

Molecular Properties

• Compound Name: N,N-diethyl-1-[5-[(3R)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]oxy]-2-hydroxy-2-methylpyrrolidin-1-yl]pyrimidin-2-yl]azetidine-3-carboxamide
• PubChem CID: 167004256
• Molecular Formula: C28H33FN6O4
• Molecular Weight: 536.61 g/mol
• Exact Mass: 536.25
• IUPAC Name: N,N-diethyl-1-[5-[(3R)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]oxy]-2-hydroxy-2-methylpyrrolidin-1-yl]pyrimidin-2-yl]azetidine-3-carboxamide
• SMILES: CCN(CC)C(=O)C1CN(c2ncc(N3CC[C@@H](Oc4ccc(Oc5ccc(F)cc5)nc4)C3(C)O)cn2)C1
• InChI: InChI=1S/C28H33FN6O4/c1-4-33(5-2)26(36)19-17-34(18-19)27-31-14-21(15-32-27)35-13-12-24(28(35,3)37)38-23-10-11-25(30-16-23)39-22-8-6-20(29)7-9-22/h6-11,14-16,19,24,37H,4-5,12-13,17-18H2,1-3H3/t24-,28?/m1/s1
• InChIKey: GSAHBXSKIARKJX-RIBGEGAISA-N
• XLogP: 3.47
• TPSA: 104.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.61
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-1-[5-[(3R)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]oxy]-2-hydroxy-2-methylpyrrolidin-1-yl]pyrimidin-2-yl]azetidine-3-carboxamide?

The IUPAC name of N,N-diethyl-1-[5-[(3R)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]oxy]-2-hydroxy-2-methylpyrrolidin-1-yl]pyrimidin-2-yl]azetidine-3-carboxamide (CID 167004256) is N,N-diethyl-1-[5-[(3R)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]oxy]-2-hydroxy-2-methylpyrrolidin-1-yl]pyrimidin-2-yl]azetidine-3-carboxamide.

What is the SMILES notation for N,N-diethyl-1-[5-[(3R)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]oxy]-2-hydroxy-2-methylpyrrolidin-1-yl]pyrimidin-2-yl]azetidine-3-carboxamide?

The canonical SMILES for N,N-diethyl-1-[5-[(3R)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]oxy]-2-hydroxy-2-methylpyrrolidin-1-yl]pyrimidin-2-yl]azetidine-3-carboxamide is CCN(CC)C(=O)C1CN(c2ncc(N3CC[C@@H](Oc4ccc(Oc5ccc(F)cc5)nc4)C3(C)O)cn2)C1.

What is the InChIKey of N,N-diethyl-1-[5-[(3R)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]oxy]-2-hydroxy-2-methylpyrrolidin-1-yl]pyrimidin-2-yl]azetidine-3-carboxamide?

The InChIKey is GSAHBXSKIARKJX-RIBGEGAISA-N. The full InChI is InChI=1S/C28H33FN6O4/c1-4-33(5-2)26(36)19-17-34(18-19)27-31-14-21(15-32-27)35-13-12-24(28(35,3)37)38-23-10-11-25(30-16-23)39-22-8-6-20(29)7-9-22/h6-11,14-16,19,24,37H,4-5,12-13,17-18H2,1-3H3/t24-,28?/m1/s1.

What are the key properties of N,N-diethyl-1-[5-[(3R)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]oxy]-2-hydroxy-2-methylpyrrolidin-1-yl]pyrimidin-2-yl]azetidine-3-carboxamide?

N,N-diethyl-1-[5-[(3R)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]oxy]-2-hydroxy-2-methylpyrrolidin-1-yl]pyrimidin-2-yl]azetidine-3-carboxamide has a molecular weight of 536.61 g/mol, XLogP of 3.47, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethyl-1-[5-[(3R)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]oxy]-2-hydroxy-2-methylpyrrolidin-1-yl]pyrimidin-2-yl]azetidine-3-carboxamide is sourced from PubChem (CID 167004256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).