[[[4-(4-cyclopentyloxyphenyl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid

C17H22N2O7P2 — CID 57384508

IUPAC[[[4-(4-cyclopentyloxyphenyl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid
SMILESO=P(O)(O)C(Nc1cc(-c2ccc(OC3CCCC3)cc2)ccn1)P(=O)(O)O
InChIInChI=1S/C17H22N2O7P2/c20-27(21,22)17(28(23,24)25)19-16-11-13(9-10-18-16)12-5-7-15(8-6-12)26-14-3-1-2-4-14/h5-11,14,17H,1-4H2,(H,18,19)(H2,20,21,22)(H2,23,24,25)
InChIKeyITFGTTSYKBYZIX-UHFFFAOYSA-N
MW428.32 g/mol
LogP3.12
Rot. Bonds7

About [[[4-(4-cyclopentyloxyphenyl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid

[[[4-(4-cyclopentyloxyphenyl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid (PubChem CID 57384508) has the molecular formula C17H22N2O7P2 and a molecular weight of 428.32 g/mol. Its IUPAC name is [[[4-(4-cyclopentyloxyphenyl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid.

Molecular Properties

Compound Name[[[4-(4-cyclopentyloxyphenyl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid
PubChem CID57384508
Molecular FormulaC17H22N2O7P2
Molecular Weight428.32 g/mol
Exact Mass428.09
IUPAC Name[[[4-(4-cyclopentyloxyphenyl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid
SMILESO=P(O)(O)C(Nc1cc(-c2ccc(OC3CCCC3)cc2)ccn1)P(=O)(O)O
InChIInChI=1S/C17H22N2O7P2/c20-27(21,22)17(28(23,24)25)19-16-11-13(9-10-18-16)12-5-7-15(8-6-12)26-14-3-1-2-4-14/h5-11,14,17H,1-4H2,(H,18,19)(H2,20,21,22)(H2,23,24,25)
InChIKeyITFGTTSYKBYZIX-UHFFFAOYSA-N
XLogP3.12
TPSA149.21 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.32
LogP ≤ 53.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[[4-(4-cyclopentyloxyphenyl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid?
The IUPAC name of [[[4-(4-cyclopentyloxyphenyl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid (CID 57384508) is [[[4-(4-cyclopentyloxyphenyl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid.
What is the SMILES notation for [[[4-(4-cyclopentyloxyphenyl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid?
The canonical SMILES for [[[4-(4-cyclopentyloxyphenyl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid is O=P(O)(O)C(Nc1cc(-c2ccc(OC3CCCC3)cc2)ccn1)P(=O)(O)O.
What is the InChIKey of [[[4-(4-cyclopentyloxyphenyl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid?
The InChIKey is ITFGTTSYKBYZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O7P2/c20-27(21,22)17(28(23,24)25)19-16-11-13(9-10-18-16)12-5-7-15(8-6-12)26-14-3-1-2-4-14/h5-11,14,17H,1-4H2,(H,18,19)(H2,20,21,22)(H2,23,24,25).
What are the key properties of [[[4-(4-cyclopentyloxyphenyl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid?
[[[4-(4-cyclopentyloxyphenyl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid has a molecular weight of 428.32 g/mol, XLogP of 3.12, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[[4-(4-cyclopentyloxyphenyl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid is sourced from PubChem (CID 57384508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).