azetidin-3-ylmethanol;2-[4-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethoxycarbonyl]-2-fluorophenyl]acetic acid;2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethyl 3-fluoro-4-[2-[3-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]benzoate

C48H58Cl2F2N8O9 — CID 167703588

About azetidin-3-ylmethanol;2-[4-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethoxycarbonyl]-2-fluorophenyl]acetic acid;2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethyl 3-fluoro-4-[2-[3-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]benzoate

azetidin-3-ylmethanol;2-[4-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethoxycarbonyl]-2-fluorophenyl]acetic acid;2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethyl 3-fluoro-4-[2-[3-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]benzoate (PubChem CID 167703588) has the molecular formula C48H58Cl2F2N8O9 and a molecular weight of 999.94 g/mol. Its IUPAC name is azetidin-3-ylmethanol;2-[4-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethoxycarbonyl]-2-fluorophenyl]acetic acid;2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethyl 3-fluoro-4-[2-[3-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]benzoate.

Molecular Properties

• Compound Name: azetidin-3-ylmethanol;2-[4-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethoxycarbonyl]-2-fluorophenyl]acetic acid;2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethyl 3-fluoro-4-[2-[3-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]benzoate
• PubChem CID: 167703588
• Molecular Formula: C48H58Cl2F2N8O9
• Molecular Weight: 999.94 g/mol
• Exact Mass: 998.37
• IUPAC Name: azetidin-3-ylmethanol;2-[4-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethoxycarbonyl]-2-fluorophenyl]acetic acid;2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethyl 3-fluoro-4-[2-[3-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]benzoate
• SMILES: O=C(O)Cc1ccc(C(=O)OCCC2CCN(c3ncc(Cl)cn3)CC2)cc1F.O=C(OCCC1CCN(c2ncc(Cl)cn2)CC1)c1ccc(CC(=O)N2CC(CO)C2)c(F)c1.OCC1CNC1
• InChI: InChI=1S/C24H28ClFN4O4.C20H21ClFN3O4.C4H9NO/c25-20-11-27-24(28-12-20)29-6-3-16(4-7-29)5-8-34-23(33)19-2-1-18(21(26)9-19)10-22(32)30-13-17(14-30)15-31;21-16-11-23-20(24-12-16)25-6-3-13(4-7-25)5-8-29-19(28)15-2-1-14(10-18(26)27)17(22)9-15;6-3-4-1-5-2-4/h1-2,9,11-12,16-17,31H,3-8,10,13-15H2;1-2,9,11-13H,3-8,10H2,(H,26,27);4-6H,1-3H2
• InChIKey: YTMDBJWGJKEWFG-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 220.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	999.94
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of azetidin-3-ylmethanol;2-[4-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethoxycarbonyl]-2-fluorophenyl]acetic acid;2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethyl 3-fluoro-4-[2-[3-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]benzoate?

The IUPAC name of azetidin-3-ylmethanol;2-[4-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethoxycarbonyl]-2-fluorophenyl]acetic acid;2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethyl 3-fluoro-4-[2-[3-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]benzoate (CID 167703588) is azetidin-3-ylmethanol;2-[4-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethoxycarbonyl]-2-fluorophenyl]acetic acid;2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethyl 3-fluoro-4-[2-[3-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]benzoate.

What is the SMILES notation for azetidin-3-ylmethanol;2-[4-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethoxycarbonyl]-2-fluorophenyl]acetic acid;2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethyl 3-fluoro-4-[2-[3-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]benzoate?

The canonical SMILES for azetidin-3-ylmethanol;2-[4-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethoxycarbonyl]-2-fluorophenyl]acetic acid;2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethyl 3-fluoro-4-[2-[3-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]benzoate is O=C(O)Cc1ccc(C(=O)OCCC2CCN(c3ncc(Cl)cn3)CC2)cc1F.O=C(OCCC1CCN(c2ncc(Cl)cn2)CC1)c1ccc(CC(=O)N2CC(CO)C2)c(F)c1.OCC1CNC1.

What is the InChIKey of azetidin-3-ylmethanol;2-[4-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethoxycarbonyl]-2-fluorophenyl]acetic acid;2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethyl 3-fluoro-4-[2-[3-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]benzoate?

The InChIKey is YTMDBJWGJKEWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClFN4O4.C20H21ClFN3O4.C4H9NO/c25-20-11-27-24(28-12-20)29-6-3-16(4-7-29)5-8-34-23(33)19-2-1-18(21(26)9-19)10-22(32)30-13-17(14-30)15-31;21-16-11-23-20(24-12-16)25-6-3-13(4-7-25)5-8-29-19(28)15-2-1-14(10-18(26)27)17(22)9-15;6-3-4-1-5-2-4/h1-2,9,11-12,16-17,31H,3-8,10,13-15H2;1-2,9,11-13H,3-8,10H2,(H,26,27);4-6H,1-3H2.

What are the key properties of azetidin-3-ylmethanol;2-[4-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethoxycarbonyl]-2-fluorophenyl]acetic acid;2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethyl 3-fluoro-4-[2-[3-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]benzoate?

azetidin-3-ylmethanol;2-[4-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethoxycarbonyl]-2-fluorophenyl]acetic acid;2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethyl 3-fluoro-4-[2-[3-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]benzoate has a molecular weight of 999.94 g/mol, XLogP of 5.28, 16 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for azetidin-3-ylmethanol;2-[4-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethoxycarbonyl]-2-fluorophenyl]acetic acid;2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethyl 3-fluoro-4-[2-[3-(hydroxymethyl)azetidin-1-yl]-2-oxoethyl]benzoate is sourced from PubChem (CID 167703588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).