[[[4-(1H-indazol-5-yl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid

C13H14N4O6P2 — CID 54673849

IUPAC[[[4-(1H-indazol-5-yl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid
SMILESO=P(O)(O)C(Nc1cc(-c2ccc3[nH]ncc3c2)ccn1)P(=O)(O)O
InChIInChI=1S/C13H14N4O6P2/c18-24(19,20)13(25(21,22)23)16-12-6-9(3-4-14-12)8-1-2-11-10(5-8)7-15-17-11/h1-7,13H,(H,14,16)(H,15,17)(H2,18,19,20)(H2,21,22,23)
InChIKeyLEMHRBRPJAMZSK-UHFFFAOYSA-N
MW384.23 g/mol
LogP1.68
Rot. Bonds5

About [[[4-(1H-indazol-5-yl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid

[[[4-(1H-indazol-5-yl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid (PubChem CID 54673849) has the molecular formula C13H14N4O6P2 and a molecular weight of 384.23 g/mol. Its IUPAC name is [[[4-(1H-indazol-5-yl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid.

Molecular Properties

Compound Name[[[4-(1H-indazol-5-yl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid
PubChem CID54673849
Molecular FormulaC13H14N4O6P2
Molecular Weight384.23 g/mol
Exact Mass384.04
IUPAC Name[[[4-(1H-indazol-5-yl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid
SMILESO=P(O)(O)C(Nc1cc(-c2ccc3[nH]ncc3c2)ccn1)P(=O)(O)O
InChIInChI=1S/C13H14N4O6P2/c18-24(19,20)13(25(21,22)23)16-12-6-9(3-4-14-12)8-1-2-11-10(5-8)7-15-17-11/h1-7,13H,(H,14,16)(H,15,17)(H2,18,19,20)(H2,21,22,23)
InChIKeyLEMHRBRPJAMZSK-UHFFFAOYSA-N
XLogP1.68
TPSA168.66 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.23
LogP ≤ 51.68
H-Bond Donors ≤ 56
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-(1H-indazol-5-yl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid?
The IUPAC name of [[[4-(1H-indazol-5-yl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid (CID 54673849) is [[[4-(1H-indazol-5-yl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid.
What is the SMILES notation for [[[4-(1H-indazol-5-yl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid?
The canonical SMILES for [[[4-(1H-indazol-5-yl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid is O=P(O)(O)C(Nc1cc(-c2ccc3[nH]ncc3c2)ccn1)P(=O)(O)O.
What is the InChIKey of [[[4-(1H-indazol-5-yl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid?
The InChIKey is LEMHRBRPJAMZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O6P2/c18-24(19,20)13(25(21,22)23)16-12-6-9(3-4-14-12)8-1-2-11-10(5-8)7-15-17-11/h1-7,13H,(H,14,16)(H,15,17)(H2,18,19,20)(H2,21,22,23).
What are the key properties of [[[4-(1H-indazol-5-yl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid?
[[[4-(1H-indazol-5-yl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid has a molecular weight of 384.23 g/mol, XLogP of 1.68, 5 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[[4-(1H-indazol-5-yl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid is sourced from PubChem (CID 54673849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).