[[[4-(3,3a,4,5,6,7-hexahydroindazol-2-yl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid

C13H20N4O6P2 — CID 170377288

IUPAC[[[4-(3,3a,4,5,6,7-hexahydroindazol-2-yl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid
SMILESO=P(O)(O)C(Nc1cc(N2CC3CCCCC3=N2)ccn1)P(=O)(O)O
InChIInChI=1S/C13H20N4O6P2/c18-24(19,20)13(25(21,22)23)15-12-7-10(5-6-14-12)17-8-9-3-1-2-4-11(9)16-17/h5-7,9,13H,1-4,8H2,(H,14,15)(H2,18,19,20)(H2,21,22,23)
InChIKeyQCRXYCDSUSGCBU-UHFFFAOYSA-N
MW390.27 g/mol
LogP1.50
Rot. Bonds5

About [[[4-(3,3a,4,5,6,7-hexahydroindazol-2-yl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid

[[[4-(3,3a,4,5,6,7-hexahydroindazol-2-yl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid (PubChem CID 170377288) has the molecular formula C13H20N4O6P2 and a molecular weight of 390.27 g/mol. Its IUPAC name is [[[4-(3,3a,4,5,6,7-hexahydroindazol-2-yl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid.

Molecular Properties

Compound Name[[[4-(3,3a,4,5,6,7-hexahydroindazol-2-yl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid
PubChem CID170377288
Molecular FormulaC13H20N4O6P2
Molecular Weight390.27 g/mol
Exact Mass390.09
IUPAC Name[[[4-(3,3a,4,5,6,7-hexahydroindazol-2-yl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid
SMILESO=P(O)(O)C(Nc1cc(N2CC3CCCCC3=N2)ccn1)P(=O)(O)O
InChIInChI=1S/C13H20N4O6P2/c18-24(19,20)13(25(21,22)23)15-12-7-10(5-6-14-12)17-8-9-3-1-2-4-11(9)16-17/h5-7,9,13H,1-4,8H2,(H,14,15)(H2,18,19,20)(H2,21,22,23)
InChIKeyQCRXYCDSUSGCBU-UHFFFAOYSA-N
XLogP1.50
TPSA155.58 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.27
LogP ≤ 51.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[[(4-phenyl-2-pyridinyl)amino]-phosphonomethyl]phosphonic acid
CID 54669881
[[(4-decyl-2-pyridinyl)amino]-phosphonomethyl]phosphonic acid
CID 135220945
[[[4-[3-(fluoromethyl)phenyl]-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid
CID 90360265
1-[2-(methylamino)-4-pyridinyl]pyrrolidine-3,4-diol
CID 106674497
[1-[2-(propylamino)-4-pyridinyl]azepan-2-yl]methanol
CID 116640752
N-[4-[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]-2-pyridinyl]cyclohexanecarboxamide
CID 124636526
N-cyclopentyl-2-(ethylamino)pyridine-4-carboxamide
CID 62173243
cyclopentane;[4-(4-cyclopentylpiperazin-1-yl)-2-pyridinyl]carbamic acid
CID 69252651
[4-(4-cyclopentylpiperazin-1-yl)-2-pyridinyl]carbamic acid;cyclopropane
CID 69252851
N-(cyclopentylmethyl)-4-[3-(methylamino)pyrrolidin-1-yl]pyridin-2-amine
CID 75047936
N-cyclopentyl-4-(pyrazol-1-ylmethyl)benzamide
CID 18136591
2-(cyclopentylamino)-N-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyridine-4-carboxamide
CID 166189868

Frequently Asked Questions

What is the IUPAC name of [[[4-(3,3a,4,5,6,7-hexahydroindazol-2-yl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid?
The IUPAC name of [[[4-(3,3a,4,5,6,7-hexahydroindazol-2-yl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid (CID 170377288) is [[[4-(3,3a,4,5,6,7-hexahydroindazol-2-yl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid.
What is the SMILES notation for [[[4-(3,3a,4,5,6,7-hexahydroindazol-2-yl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid?
The canonical SMILES for [[[4-(3,3a,4,5,6,7-hexahydroindazol-2-yl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid is O=P(O)(O)C(Nc1cc(N2CC3CCCCC3=N2)ccn1)P(=O)(O)O.
What is the InChIKey of [[[4-(3,3a,4,5,6,7-hexahydroindazol-2-yl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid?
The InChIKey is QCRXYCDSUSGCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O6P2/c18-24(19,20)13(25(21,22)23)15-12-7-10(5-6-14-12)17-8-9-3-1-2-4-11(9)16-17/h5-7,9,13H,1-4,8H2,(H,14,15)(H2,18,19,20)(H2,21,22,23).
What are the key properties of [[[4-(3,3a,4,5,6,7-hexahydroindazol-2-yl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid?
[[[4-(3,3a,4,5,6,7-hexahydroindazol-2-yl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid has a molecular weight of 390.27 g/mol, XLogP of 1.50, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[[4-(3,3a,4,5,6,7-hexahydroindazol-2-yl)-2-pyridinyl]amino]-phosphonomethyl]phosphonic acid is sourced from PubChem (CID 170377288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).