3-[6-[5-[(4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,1-dimethylurea

C21H20FN7O4S — CID 122184242

IUPAC3-[6-[5-[(4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,1-dimethylurea
SMILESCOc1ncc(-c2ccc3nc(NC(=O)N(C)C)nn3c2)cc1NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H20FN7O4S/c1-28(2)21(30)25-20-24-18-9-4-13(12-29(18)26-20)14-10-17(19(33-3)23-11-14)27-34(31,32)16-7-5-15(22)6-8-16/h4-12,27H,1-3H3,(H,25,26,30)
InChIKeyNQQQYVBBWRJZAK-UHFFFAOYSA-N
MW485.50 g/mol
LogP2.83
Rot. Bonds6

About 3-[6-[5-[(4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,1-dimethylurea

3-[6-[5-[(4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,1-dimethylurea (PubChem CID 122184242) has the molecular formula C21H20FN7O4S and a molecular weight of 485.50 g/mol. Its IUPAC name is 3-[6-[5-[(4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[6-[5-[(4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,1-dimethylurea
PubChem CID122184242
Molecular FormulaC21H20FN7O4S
Molecular Weight485.50 g/mol
Exact Mass485.13
IUPAC Name3-[6-[5-[(4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,1-dimethylurea
SMILESCOc1ncc(-c2ccc3nc(NC(=O)N(C)C)nn3c2)cc1NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H20FN7O4S/c1-28(2)21(30)25-20-24-18-9-4-13(12-29(18)26-20)14-10-17(19(33-3)23-11-14)27-34(31,32)16-7-5-15(22)6-8-16/h4-12,27H,1-3H3,(H,25,26,30)
InChIKeyNQQQYVBBWRJZAK-UHFFFAOYSA-N
XLogP2.83
TPSA130.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.50
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[5-[(4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,1-dimethylurea?
The IUPAC name of 3-[6-[5-[(4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,1-dimethylurea (CID 122184242) is 3-[6-[5-[(4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,1-dimethylurea.
What is the SMILES notation for 3-[6-[5-[(4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,1-dimethylurea?
The canonical SMILES for 3-[6-[5-[(4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,1-dimethylurea is COc1ncc(-c2ccc3nc(NC(=O)N(C)C)nn3c2)cc1NS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 3-[6-[5-[(4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,1-dimethylurea?
The InChIKey is NQQQYVBBWRJZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN7O4S/c1-28(2)21(30)25-20-24-18-9-4-13(12-29(18)26-20)14-10-17(19(33-3)23-11-14)27-34(31,32)16-7-5-15(22)6-8-16/h4-12,27H,1-3H3,(H,25,26,30).
What are the key properties of 3-[6-[5-[(4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,1-dimethylurea?
3-[6-[5-[(4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,1-dimethylurea has a molecular weight of 485.50 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[5-[(4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,1-dimethylurea is sourced from PubChem (CID 122184242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).