[amino-[3-[[4-[(3R)-3-carboxypiperidin-1-yl]-3,5-difluoro-6-[3-(1-methylimidazol-2-yl)phenoxy]-2-pyridinyl]oxy]-4-hydroxyphenyl]methylidene]azanium

C28H27F2N6O5+ — CID 5287564

IUPAC[amino-[3-[[4-[(3R)-3-carboxypiperidin-1-yl]-3,5-difluoro-6-[3-(1-methylimidazol-2-yl)phenoxy]-2-pyridinyl]oxy]-4-hydroxyphenyl]methylidene]azanium
SMILESCn1ccnc1-c1cccc(Oc2nc(Oc3cc(C(N)=[NH2+])ccc3O)c(F)c(N3CCC[C@@H](C(=O)O)C3)c2F)c1
InChIInChI=1S/C28H26F2N6O5/c1-35-11-9-33-25(35)16-4-2-6-18(12-16)40-26-21(29)23(36-10-3-5-17(14-36)28(38)39)22(30)27(34-26)41-20-13-15(24(31)32)7-8-19(20)37/h2,4,6-9,11-13,17,37H,3,5,10,14H2,1H3,(H3,31,32)(H,38,39)/p+1/t17-/m1/s1
InChIKeyPSJQZXADHMZXED-QGZVFWFLSA-O
MW565.56 g/mol
LogP2.82
Rot. Bonds8

About [amino-[3-[[4-[(3R)-3-carboxypiperidin-1-yl]-3,5-difluoro-6-[3-(1-methylimidazol-2-yl)phenoxy]-2-pyridinyl]oxy]-4-hydroxyphenyl]methylidene]azanium

[amino-[3-[[4-[(3R)-3-carboxypiperidin-1-yl]-3,5-difluoro-6-[3-(1-methylimidazol-2-yl)phenoxy]-2-pyridinyl]oxy]-4-hydroxyphenyl]methylidene]azanium (PubChem CID 5287564) has the molecular formula C28H27F2N6O5+ and a molecular weight of 565.56 g/mol. Its IUPAC name is [amino-[3-[[4-[(3R)-3-carboxypiperidin-1-yl]-3,5-difluoro-6-[3-(1-methylimidazol-2-yl)phenoxy]-2-pyridinyl]oxy]-4-hydroxyphenyl]methylidene]azanium.

Molecular Properties

Compound Name[amino-[3-[[4-[(3R)-3-carboxypiperidin-1-yl]-3,5-difluoro-6-[3-(1-methylimidazol-2-yl)phenoxy]-2-pyridinyl]oxy]-4-hydroxyphenyl]methylidene]azanium
PubChem CID5287564
Molecular FormulaC28H27F2N6O5+
Molecular Weight565.56 g/mol
Exact Mass565.20
IUPAC Name[amino-[3-[[4-[(3R)-3-carboxypiperidin-1-yl]-3,5-difluoro-6-[3-(1-methylimidazol-2-yl)phenoxy]-2-pyridinyl]oxy]-4-hydroxyphenyl]methylidene]azanium
SMILESCn1ccnc1-c1cccc(Oc2nc(Oc3cc(C(N)=[NH2+])ccc3O)c(F)c(N3CCC[C@@H](C(=O)O)C3)c2F)c1
InChIInChI=1S/C28H26F2N6O5/c1-35-11-9-33-25(35)16-4-2-6-18(12-16)40-26-21(29)23(36-10-3-5-17(14-36)28(38)39)22(30)27(34-26)41-20-13-15(24(31)32)7-8-19(20)37/h2,4,6-9,11-13,17,37H,3,5,10,14H2,1H3,(H3,31,32)(H,38,39)/p+1/t17-/m1/s1
InChIKeyPSJQZXADHMZXED-QGZVFWFLSA-O
XLogP2.82
TPSA161.55 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.56
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [amino-[3-[[4-[(3R)-3-carboxypiperidin-1-yl]-3,5-difluoro-6-[3-(1-methylimidazol-2-yl)phenoxy]-2-pyridinyl]oxy]-4-hydroxyphenyl]methylidene]azanium?
The IUPAC name of [amino-[3-[[4-[(3R)-3-carboxypiperidin-1-yl]-3,5-difluoro-6-[3-(1-methylimidazol-2-yl)phenoxy]-2-pyridinyl]oxy]-4-hydroxyphenyl]methylidene]azanium (CID 5287564) is [amino-[3-[[4-[(3R)-3-carboxypiperidin-1-yl]-3,5-difluoro-6-[3-(1-methylimidazol-2-yl)phenoxy]-2-pyridinyl]oxy]-4-hydroxyphenyl]methylidene]azanium.
What is the SMILES notation for [amino-[3-[[4-[(3R)-3-carboxypiperidin-1-yl]-3,5-difluoro-6-[3-(1-methylimidazol-2-yl)phenoxy]-2-pyridinyl]oxy]-4-hydroxyphenyl]methylidene]azanium?
The canonical SMILES for [amino-[3-[[4-[(3R)-3-carboxypiperidin-1-yl]-3,5-difluoro-6-[3-(1-methylimidazol-2-yl)phenoxy]-2-pyridinyl]oxy]-4-hydroxyphenyl]methylidene]azanium is Cn1ccnc1-c1cccc(Oc2nc(Oc3cc(C(N)=[NH2+])ccc3O)c(F)c(N3CCC[C@@H](C(=O)O)C3)c2F)c1.
What is the InChIKey of [amino-[3-[[4-[(3R)-3-carboxypiperidin-1-yl]-3,5-difluoro-6-[3-(1-methylimidazol-2-yl)phenoxy]-2-pyridinyl]oxy]-4-hydroxyphenyl]methylidene]azanium?
The InChIKey is PSJQZXADHMZXED-QGZVFWFLSA-O. The full InChI is InChI=1S/C28H26F2N6O5/c1-35-11-9-33-25(35)16-4-2-6-18(12-16)40-26-21(29)23(36-10-3-5-17(14-36)28(38)39)22(30)27(34-26)41-20-13-15(24(31)32)7-8-19(20)37/h2,4,6-9,11-13,17,37H,3,5,10,14H2,1H3,(H3,31,32)(H,38,39)/p+1/t17-/m1/s1.
What are the key properties of [amino-[3-[[4-[(3R)-3-carboxypiperidin-1-yl]-3,5-difluoro-6-[3-(1-methylimidazol-2-yl)phenoxy]-2-pyridinyl]oxy]-4-hydroxyphenyl]methylidene]azanium?
[amino-[3-[[4-[(3R)-3-carboxypiperidin-1-yl]-3,5-difluoro-6-[3-(1-methylimidazol-2-yl)phenoxy]-2-pyridinyl]oxy]-4-hydroxyphenyl]methylidene]azanium has a molecular weight of 565.56 g/mol, XLogP of 2.82, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[3-[[4-[(3R)-3-carboxypiperidin-1-yl]-3,5-difluoro-6-[3-(1-methylimidazol-2-yl)phenoxy]-2-pyridinyl]oxy]-4-hydroxyphenyl]methylidene]azanium is sourced from PubChem (CID 5287564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).