1-(3-aminoazetidin-1-yl)-2-[(3R)-3-[[(1Z,3E)-1-[4-(1,1-difluoropropyl)-2-hydroxyphenyl]-2-methyl-1-(methylideneamino)hepta-1,3,6-trien-4-yl]amino]piperidin-1-yl]ethanone

C28H39F2N5O2 — CID 171837770

IUPAC1-(3-aminoazetidin-1-yl)-2-[(3R)-3-[[(1Z,3E)-1-[4-(1,1-difluoropropyl)-2-hydroxyphenyl]-2-methyl-1-(methylideneamino)hepta-1,3,6-trien-4-yl]amino]piperidin-1-yl]ethanone
SMILESC=CC/C(=C\C(C)=C(/N=C)c1ccc(C(F)(F)CC)cc1O)N[C@@H]1CCCN(CC(=O)N2CC(N)C2)C1
InChIInChI=1S/C28H39F2N5O2/c1-5-8-22(33-23-9-7-12-34(17-23)18-26(37)35-15-21(31)16-35)13-19(3)27(32-4)24-11-10-20(14-25(24)36)28(29,30)6-2/h5,10-11,13-14,21,23,33,36H,1,4,6-9,12,15-18,31H2,2-3H3/b22-13+,27-19-/t23-/m1/s1
InChIKeyTYXUZLJRYRVXNM-JPTUCNLWSA-N
MW515.65 g/mol
LogP4.01
Rot. Bonds11

About 1-(3-aminoazetidin-1-yl)-2-[(3R)-3-[[(1Z,3E)-1-[4-(1,1-difluoropropyl)-2-hydroxyphenyl]-2-methyl-1-(methylideneamino)hepta-1,3,6-trien-4-yl]amino]piperidin-1-yl]ethanone

1-(3-aminoazetidin-1-yl)-2-[(3R)-3-[[(1Z,3E)-1-[4-(1,1-difluoropropyl)-2-hydroxyphenyl]-2-methyl-1-(methylideneamino)hepta-1,3,6-trien-4-yl]amino]piperidin-1-yl]ethanone (PubChem CID 171837770) has the molecular formula C28H39F2N5O2 and a molecular weight of 515.65 g/mol. Its IUPAC name is 1-(3-aminoazetidin-1-yl)-2-[(3R)-3-[[(1Z,3E)-1-[4-(1,1-difluoropropyl)-2-hydroxyphenyl]-2-methyl-1-(methylideneamino)hepta-1,3,6-trien-4-yl]amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-(3-aminoazetidin-1-yl)-2-[(3R)-3-[[(1Z,3E)-1-[4-(1,1-difluoropropyl)-2-hydroxyphenyl]-2-methyl-1-(methylideneamino)hepta-1,3,6-trien-4-yl]amino]piperidin-1-yl]ethanone
PubChem CID171837770
Molecular FormulaC28H39F2N5O2
Molecular Weight515.65 g/mol
Exact Mass515.31
IUPAC Name1-(3-aminoazetidin-1-yl)-2-[(3R)-3-[[(1Z,3E)-1-[4-(1,1-difluoropropyl)-2-hydroxyphenyl]-2-methyl-1-(methylideneamino)hepta-1,3,6-trien-4-yl]amino]piperidin-1-yl]ethanone
SMILESC=CC/C(=C\C(C)=C(/N=C)c1ccc(C(F)(F)CC)cc1O)N[C@@H]1CCCN(CC(=O)N2CC(N)C2)C1
InChIInChI=1S/C28H39F2N5O2/c1-5-8-22(33-23-9-7-12-34(17-23)18-26(37)35-15-21(31)16-35)13-19(3)27(32-4)24-11-10-20(14-25(24)36)28(29,30)6-2/h5,10-11,13-14,21,23,33,36H,1,4,6-9,12,15-18,31H2,2-3H3/b22-13+,27-19-/t23-/m1/s1
InChIKeyTYXUZLJRYRVXNM-JPTUCNLWSA-N
XLogP4.01
TPSA94.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.65
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-aminoazetidin-1-yl)-2-[(3R)-3-[[(1Z,3E)-1-[4-(1,1-difluoropropyl)-2-hydroxyphenyl]-2-methyl-1-(methylideneamino)hepta-1,3,6-trien-4-yl]amino]piperidin-1-yl]ethanone?
The IUPAC name of 1-(3-aminoazetidin-1-yl)-2-[(3R)-3-[[(1Z,3E)-1-[4-(1,1-difluoropropyl)-2-hydroxyphenyl]-2-methyl-1-(methylideneamino)hepta-1,3,6-trien-4-yl]amino]piperidin-1-yl]ethanone (CID 171837770) is 1-(3-aminoazetidin-1-yl)-2-[(3R)-3-[[(1Z,3E)-1-[4-(1,1-difluoropropyl)-2-hydroxyphenyl]-2-methyl-1-(methylideneamino)hepta-1,3,6-trien-4-yl]amino]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-(3-aminoazetidin-1-yl)-2-[(3R)-3-[[(1Z,3E)-1-[4-(1,1-difluoropropyl)-2-hydroxyphenyl]-2-methyl-1-(methylideneamino)hepta-1,3,6-trien-4-yl]amino]piperidin-1-yl]ethanone?
The canonical SMILES for 1-(3-aminoazetidin-1-yl)-2-[(3R)-3-[[(1Z,3E)-1-[4-(1,1-difluoropropyl)-2-hydroxyphenyl]-2-methyl-1-(methylideneamino)hepta-1,3,6-trien-4-yl]amino]piperidin-1-yl]ethanone is C=CC/C(=C\C(C)=C(/N=C)c1ccc(C(F)(F)CC)cc1O)N[C@@H]1CCCN(CC(=O)N2CC(N)C2)C1.
What is the InChIKey of 1-(3-aminoazetidin-1-yl)-2-[(3R)-3-[[(1Z,3E)-1-[4-(1,1-difluoropropyl)-2-hydroxyphenyl]-2-methyl-1-(methylideneamino)hepta-1,3,6-trien-4-yl]amino]piperidin-1-yl]ethanone?
The InChIKey is TYXUZLJRYRVXNM-JPTUCNLWSA-N. The full InChI is InChI=1S/C28H39F2N5O2/c1-5-8-22(33-23-9-7-12-34(17-23)18-26(37)35-15-21(31)16-35)13-19(3)27(32-4)24-11-10-20(14-25(24)36)28(29,30)6-2/h5,10-11,13-14,21,23,33,36H,1,4,6-9,12,15-18,31H2,2-3H3/b22-13+,27-19-/t23-/m1/s1.
What are the key properties of 1-(3-aminoazetidin-1-yl)-2-[(3R)-3-[[(1Z,3E)-1-[4-(1,1-difluoropropyl)-2-hydroxyphenyl]-2-methyl-1-(methylideneamino)hepta-1,3,6-trien-4-yl]amino]piperidin-1-yl]ethanone?
1-(3-aminoazetidin-1-yl)-2-[(3R)-3-[[(1Z,3E)-1-[4-(1,1-difluoropropyl)-2-hydroxyphenyl]-2-methyl-1-(methylideneamino)hepta-1,3,6-trien-4-yl]amino]piperidin-1-yl]ethanone has a molecular weight of 515.65 g/mol, XLogP of 4.01, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminoazetidin-1-yl)-2-[(3R)-3-[[(1Z,3E)-1-[4-(1,1-difluoropropyl)-2-hydroxyphenyl]-2-methyl-1-(methylideneamino)hepta-1,3,6-trien-4-yl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 171837770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).