sodium;3-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanoic acid;methyl 3-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanoate;hydroxide

C55H49N10NaO5 — CID 159563193

IUPACsodium;3-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanoic acid;methyl 3-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanoate;hydroxide
SMILESCOC(=O)CCc1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.O=C(O)CCc1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.[Na+].[OH-]
InChIInChI=1S/C28H25N5O2.C27H23N5O2.Na.H2O/c1-35-25(34)13-12-21-16-23(19-29-17-21)27-31-28(30-18-20-8-4-2-5-9-20)26-24(14-15-33(26)32-27)22-10-6-3-7-11-22;33-24(34)12-11-20-15-22(18-28-16-20)26-30-27(29-17-19-7-3-1-4-8-19)25-23(13-14-32(25)31-26)21-9-5-2-6-10-21;;/h2-11,14-17,19H,12-13,18H2,1H3,(H,30,31,32);1-10,13-16,18H,11-12,17H2,(H,33,34)(H,29,30,31);;1H2/q;;+1;/p-1
InChIKeyMGWMZIWOGAPKSM-UHFFFAOYSA-M
MW953.05 g/mol
LogP7.09
Rot. Bonds16

About sodium;3-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanoic acid;methyl 3-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanoate;hydroxide

sodium;3-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanoic acid;methyl 3-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanoate;hydroxide (PubChem CID 159563193) has the molecular formula C55H49N10NaO5 and a molecular weight of 953.05 g/mol. Its IUPAC name is sodium;3-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanoic acid;methyl 3-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanoate;hydroxide.

Molecular Properties

Compound Namesodium;3-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanoic acid;methyl 3-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanoate;hydroxide
PubChem CID159563193
Molecular FormulaC55H49N10NaO5
Molecular Weight953.05 g/mol
Exact Mass952.38
IUPAC Namesodium;3-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanoic acid;methyl 3-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanoate;hydroxide
SMILESCOC(=O)CCc1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.O=C(O)CCc1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.[Na+].[OH-]
InChIInChI=1S/C28H25N5O2.C27H23N5O2.Na.H2O/c1-35-25(34)13-12-21-16-23(19-29-17-21)27-31-28(30-18-20-8-4-2-5-9-20)26-24(14-15-33(26)32-27)22-10-6-3-7-11-22;33-24(34)12-11-20-15-22(18-28-16-20)26-30-27(29-17-19-7-3-1-4-8-19)25-23(13-14-32(25)31-26)21-9-5-2-6-10-21;;/h2-11,14-17,19H,12-13,18H2,1H3,(H,30,31,32);1-10,13-16,18H,11-12,17H2,(H,33,34)(H,29,30,31);;1H2/q;;+1;/p-1
InChIKeyMGWMZIWOGAPKSM-UHFFFAOYSA-M
XLogP7.09
TPSA203.82 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500953.05
LogP ≤ 57.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze sodium;3-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanoic acid;methyl 3-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanoate;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;3-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanoic acid;methyl 3-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanoate;hydroxide?
The IUPAC name of sodium;3-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanoic acid;methyl 3-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanoate;hydroxide (CID 159563193) is sodium;3-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanoic acid;methyl 3-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanoate;hydroxide.
What is the SMILES notation for sodium;3-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanoic acid;methyl 3-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanoate;hydroxide?
The canonical SMILES for sodium;3-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanoic acid;methyl 3-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanoate;hydroxide is COC(=O)CCc1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.O=C(O)CCc1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.[Na+].[OH-].
What is the InChIKey of sodium;3-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanoic acid;methyl 3-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanoate;hydroxide?
The InChIKey is MGWMZIWOGAPKSM-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H25N5O2.C27H23N5O2.Na.H2O/c1-35-25(34)13-12-21-16-23(19-29-17-21)27-31-28(30-18-20-8-4-2-5-9-20)26-24(14-15-33(26)32-27)22-10-6-3-7-11-22;33-24(34)12-11-20-15-22(18-28-16-20)26-30-27(29-17-19-7-3-1-4-8-19)25-23(13-14-32(25)31-26)21-9-5-2-6-10-21;;/h2-11,14-17,19H,12-13,18H2,1H3,(H,30,31,32);1-10,13-16,18H,11-12,17H2,(H,33,34)(H,29,30,31);;1H2/q;;+1;/p-1.
What are the key properties of sodium;3-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanoic acid;methyl 3-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanoate;hydroxide?
sodium;3-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanoic acid;methyl 3-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanoate;hydroxide has a molecular weight of 953.05 g/mol, XLogP of 7.09, 16 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanoic acid;methyl 3-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanoate;hydroxide is sourced from PubChem (CID 159563193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).