sodium 4-[[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]carbamoyl]benzoate

C25H20FN6NaO4 — CID 153449798

IUPACsodium 4-[[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]carbamoyl]benzoate
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2cc(NC(=O)c3ccc(C(=O)[O-])cc3)ccc2F)n1.[Na+]
InChIInChI=1S/C25H21FN6O4.Na/c1-14(2)32-13-27-31-22(32)20-4-3-5-21(29-20)30-24(34)18-12-17(10-11-19(18)26)28-23(33)15-6-8-16(9-7-15)25(35)36;/h3-14H,1-2H3,(H,28,33)(H,35,36)(H,29,30,34);/q;+1/p-1
InChIKeyOKDBQADOXMGSCN-UHFFFAOYSA-M
MW510.46 g/mol
LogP-0.07
Rot. Bonds7

About sodium 4-[[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]carbamoyl]benzoate

sodium 4-[[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]carbamoyl]benzoate (PubChem CID 153449798) has the molecular formula C25H20FN6NaO4 and a molecular weight of 510.46 g/mol. Its IUPAC name is sodium 4-[[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]carbamoyl]benzoate.

Molecular Properties

Compound Namesodium 4-[[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]carbamoyl]benzoate
PubChem CID153449798
Molecular FormulaC25H20FN6NaO4
Molecular Weight510.46 g/mol
Exact Mass510.14
IUPAC Namesodium 4-[[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]carbamoyl]benzoate
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2cc(NC(=O)c3ccc(C(=O)[O-])cc3)ccc2F)n1.[Na+]
InChIInChI=1S/C25H21FN6O4.Na/c1-14(2)32-13-27-31-22(32)20-4-3-5-21(29-20)30-24(34)18-12-17(10-11-19(18)26)28-23(33)15-6-8-16(9-7-15)25(35)36;/h3-14H,1-2H3,(H,28,33)(H,35,36)(H,29,30,34);/q;+1/p-1
InChIKeyOKDBQADOXMGSCN-UHFFFAOYSA-M
XLogP-0.07
TPSA141.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.46
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of sodium 4-[[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]carbamoyl]benzoate?
The IUPAC name of sodium 4-[[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]carbamoyl]benzoate (CID 153449798) is sodium 4-[[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]carbamoyl]benzoate.
What is the SMILES notation for sodium 4-[[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]carbamoyl]benzoate?
The canonical SMILES for sodium 4-[[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]carbamoyl]benzoate is CC(C)n1cnnc1-c1cccc(NC(=O)c2cc(NC(=O)c3ccc(C(=O)[O-])cc3)ccc2F)n1.[Na+].
What is the InChIKey of sodium 4-[[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]carbamoyl]benzoate?
The InChIKey is OKDBQADOXMGSCN-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H21FN6O4.Na/c1-14(2)32-13-27-31-22(32)20-4-3-5-21(29-20)30-24(34)18-12-17(10-11-19(18)26)28-23(33)15-6-8-16(9-7-15)25(35)36;/h3-14H,1-2H3,(H,28,33)(H,35,36)(H,29,30,34);/q;+1/p-1.
What are the key properties of sodium 4-[[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]carbamoyl]benzoate?
sodium 4-[[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]carbamoyl]benzoate has a molecular weight of 510.46 g/mol, XLogP of -0.07, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]carbamoyl]benzoate is sourced from PubChem (CID 153449798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).