(2R)-N-[5-(1-acetylazetidin-3-yl)oxy-2-pyridinyl]-2-[2-(4-cyanophenyl)propylamino]-2-(3-fluorophenyl)acetamide

C28H28FN5O3 — CID 164629099

IUPAC(2R)-N-[5-(1-acetylazetidin-3-yl)oxy-2-pyridinyl]-2-[2-(4-cyanophenyl)propylamino]-2-(3-fluorophenyl)acetamide
SMILESCC(=O)N1CC(Oc2ccc(NC(=O)[C@H](NCC(C)c3ccc(C#N)cc3)c3cccc(F)c3)nc2)C1
InChIInChI=1S/C28H28FN5O3/c1-18(21-8-6-20(13-30)7-9-21)14-32-27(22-4-3-5-23(29)12-22)28(36)33-26-11-10-24(15-31-26)37-25-16-34(17-25)19(2)35/h3-12,15,18,25,27,32H,14,16-17H2,1-2H3,(H,31,33,36)/t18?,27-/m1/s1
InChIKeyCYYFQYPYVDAOBN-MKAWVKDUSA-N
MW501.56 g/mol
LogP3.77
Rot. Bonds9

About (2R)-N-[5-(1-acetylazetidin-3-yl)oxy-2-pyridinyl]-2-[2-(4-cyanophenyl)propylamino]-2-(3-fluorophenyl)acetamide

(2R)-N-[5-(1-acetylazetidin-3-yl)oxy-2-pyridinyl]-2-[2-(4-cyanophenyl)propylamino]-2-(3-fluorophenyl)acetamide (PubChem CID 164629099) has the molecular formula C28H28FN5O3 and a molecular weight of 501.56 g/mol. Its IUPAC name is (2R)-N-[5-(1-acetylazetidin-3-yl)oxy-2-pyridinyl]-2-[2-(4-cyanophenyl)propylamino]-2-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name(2R)-N-[5-(1-acetylazetidin-3-yl)oxy-2-pyridinyl]-2-[2-(4-cyanophenyl)propylamino]-2-(3-fluorophenyl)acetamide
PubChem CID164629099
Molecular FormulaC28H28FN5O3
Molecular Weight501.56 g/mol
Exact Mass501.22
IUPAC Name(2R)-N-[5-(1-acetylazetidin-3-yl)oxy-2-pyridinyl]-2-[2-(4-cyanophenyl)propylamino]-2-(3-fluorophenyl)acetamide
SMILESCC(=O)N1CC(Oc2ccc(NC(=O)[C@H](NCC(C)c3ccc(C#N)cc3)c3cccc(F)c3)nc2)C1
InChIInChI=1S/C28H28FN5O3/c1-18(21-8-6-20(13-30)7-9-21)14-32-27(22-4-3-5-23(29)12-22)28(36)33-26-11-10-24(15-31-26)37-25-16-34(17-25)19(2)35/h3-12,15,18,25,27,32H,14,16-17H2,1-2H3,(H,31,33,36)/t18?,27-/m1/s1
InChIKeyCYYFQYPYVDAOBN-MKAWVKDUSA-N
XLogP3.77
TPSA107.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.56
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[5-(1-acetylazetidin-3-yl)oxy-2-pyridinyl]-2-[2-(4-cyanophenyl)propylamino]-2-(3-fluorophenyl)acetamide?
The IUPAC name of (2R)-N-[5-(1-acetylazetidin-3-yl)oxy-2-pyridinyl]-2-[2-(4-cyanophenyl)propylamino]-2-(3-fluorophenyl)acetamide (CID 164629099) is (2R)-N-[5-(1-acetylazetidin-3-yl)oxy-2-pyridinyl]-2-[2-(4-cyanophenyl)propylamino]-2-(3-fluorophenyl)acetamide.
What is the SMILES notation for (2R)-N-[5-(1-acetylazetidin-3-yl)oxy-2-pyridinyl]-2-[2-(4-cyanophenyl)propylamino]-2-(3-fluorophenyl)acetamide?
The canonical SMILES for (2R)-N-[5-(1-acetylazetidin-3-yl)oxy-2-pyridinyl]-2-[2-(4-cyanophenyl)propylamino]-2-(3-fluorophenyl)acetamide is CC(=O)N1CC(Oc2ccc(NC(=O)[C@H](NCC(C)c3ccc(C#N)cc3)c3cccc(F)c3)nc2)C1.
What is the InChIKey of (2R)-N-[5-(1-acetylazetidin-3-yl)oxy-2-pyridinyl]-2-[2-(4-cyanophenyl)propylamino]-2-(3-fluorophenyl)acetamide?
The InChIKey is CYYFQYPYVDAOBN-MKAWVKDUSA-N. The full InChI is InChI=1S/C28H28FN5O3/c1-18(21-8-6-20(13-30)7-9-21)14-32-27(22-4-3-5-23(29)12-22)28(36)33-26-11-10-24(15-31-26)37-25-16-34(17-25)19(2)35/h3-12,15,18,25,27,32H,14,16-17H2,1-2H3,(H,31,33,36)/t18?,27-/m1/s1.
What are the key properties of (2R)-N-[5-(1-acetylazetidin-3-yl)oxy-2-pyridinyl]-2-[2-(4-cyanophenyl)propylamino]-2-(3-fluorophenyl)acetamide?
(2R)-N-[5-(1-acetylazetidin-3-yl)oxy-2-pyridinyl]-2-[2-(4-cyanophenyl)propylamino]-2-(3-fluorophenyl)acetamide has a molecular weight of 501.56 g/mol, XLogP of 3.77, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[5-(1-acetylazetidin-3-yl)oxy-2-pyridinyl]-2-[2-(4-cyanophenyl)propylamino]-2-(3-fluorophenyl)acetamide is sourced from PubChem (CID 164629099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).