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

C26H30FN9O4S — CID 122185269

IUPAC1-[6-[5-[(4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea
SMILESCOc1ncc(-c2ccc3nc(NC(=O)NCCN4CCN(C)CC4)nn3c2)cc1NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C26H30FN9O4S/c1-34-11-13-35(14-12-34)10-9-28-26(37)31-25-30-23-8-3-18(17-36(23)32-25)19-15-22(24(40-2)29-16-19)33-41(38,39)21-6-4-20(27)5-7-21/h3-8,15-17,33H,9-14H2,1-2H3,(H2,28,31,32,37)
InChIKeyITSUIVIXCNLTDI-UHFFFAOYSA-N
MW583.65 g/mol
LogP2.11
Rot. Bonds9

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

1-[6-[5-[(4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea (PubChem CID 122185269) has the molecular formula C26H30FN9O4S and a molecular weight of 583.65 g/mol. Its IUPAC name is 1-[6-[5-[(4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea.

Molecular Properties

Compound Name1-[6-[5-[(4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea
PubChem CID122185269
Molecular FormulaC26H30FN9O4S
Molecular Weight583.65 g/mol
Exact Mass583.21
IUPAC Name1-[6-[5-[(4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea
SMILESCOc1ncc(-c2ccc3nc(NC(=O)NCCN4CCN(C)CC4)nn3c2)cc1NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C26H30FN9O4S/c1-34-11-13-35(14-12-34)10-9-28-26(37)31-25-30-23-8-3-18(17-36(23)32-25)19-15-22(24(40-2)29-16-19)33-41(38,39)21-6-4-20(27)5-7-21/h3-8,15-17,33H,9-14H2,1-2H3,(H2,28,31,32,37)
InChIKeyITSUIVIXCNLTDI-UHFFFAOYSA-N
XLogP2.11
TPSA146.09 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.65
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 1-[6-[5-[(4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[5-[(4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea?
The IUPAC name of 1-[6-[5-[(4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea (CID 122185269) is 1-[6-[5-[(4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea.
What is the SMILES notation for 1-[6-[5-[(4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea?
The canonical SMILES for 1-[6-[5-[(4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea is COc1ncc(-c2ccc3nc(NC(=O)NCCN4CCN(C)CC4)nn3c2)cc1NS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 1-[6-[5-[(4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea?
The InChIKey is ITSUIVIXCNLTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN9O4S/c1-34-11-13-35(14-12-34)10-9-28-26(37)31-25-30-23-8-3-18(17-36(23)32-25)19-15-22(24(40-2)29-16-19)33-41(38,39)21-6-4-20(27)5-7-21/h3-8,15-17,33H,9-14H2,1-2H3,(H2,28,31,32,37).
What are the key properties of 1-[6-[5-[(4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea?
1-[6-[5-[(4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea has a molecular weight of 583.65 g/mol, XLogP of 2.11, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[5-[(4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea is sourced from PubChem (CID 122185269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).