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

C25H27FN8O4S — CID 122185270

IUPAC1-[6-[5-[(4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(2-pyrrolidin-1-ylethyl)urea
SMILESCOc1ncc(-c2ccc3nc(NC(=O)NCCN4CCCC4)nn3c2)cc1NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H27FN8O4S/c1-38-23-21(32-39(36,37)20-7-5-19(26)6-8-20)14-18(15-28-23)17-4-9-22-29-24(31-34(22)16-17)30-25(35)27-10-13-33-11-2-3-12-33/h4-9,14-16,32H,2-3,10-13H2,1H3,(H2,27,30,31,35)
InChIKeyKZBQWFCDLBEVOS-UHFFFAOYSA-N
MW554.61 g/mol
LogP2.96
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-pyrrolidin-1-ylethyl)urea

1-[6-[5-[(4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(2-pyrrolidin-1-ylethyl)urea (PubChem CID 122185270) has the molecular formula C25H27FN8O4S and a molecular weight of 554.61 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-pyrrolidin-1-ylethyl)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-pyrrolidin-1-ylethyl)urea
PubChem CID122185270
Molecular FormulaC25H27FN8O4S
Molecular Weight554.61 g/mol
Exact Mass554.19
IUPAC Name1-[6-[5-[(4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(2-pyrrolidin-1-ylethyl)urea
SMILESCOc1ncc(-c2ccc3nc(NC(=O)NCCN4CCCC4)nn3c2)cc1NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H27FN8O4S/c1-38-23-21(32-39(36,37)20-7-5-19(26)6-8-20)14-18(15-28-23)17-4-9-22-29-24(31-34(22)16-17)30-25(35)27-10-13-33-11-2-3-12-33/h4-9,14-16,32H,2-3,10-13H2,1H3,(H2,27,30,31,35)
InChIKeyKZBQWFCDLBEVOS-UHFFFAOYSA-N
XLogP2.96
TPSA142.85 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.61
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[6-[5-[(4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(2-pyrrolidin-1-ylethyl)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-pyrrolidin-1-ylethyl)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-pyrrolidin-1-ylethyl)urea (CID 122185270) is 1-[6-[5-[(4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(2-pyrrolidin-1-ylethyl)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-pyrrolidin-1-ylethyl)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-pyrrolidin-1-ylethyl)urea is COc1ncc(-c2ccc3nc(NC(=O)NCCN4CCCC4)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-pyrrolidin-1-ylethyl)urea?
The InChIKey is KZBQWFCDLBEVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN8O4S/c1-38-23-21(32-39(36,37)20-7-5-19(26)6-8-20)14-18(15-28-23)17-4-9-22-29-24(31-34(22)16-17)30-25(35)27-10-13-33-11-2-3-12-33/h4-9,14-16,32H,2-3,10-13H2,1H3,(H2,27,30,31,35).
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-pyrrolidin-1-ylethyl)urea?
1-[6-[5-[(4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(2-pyrrolidin-1-ylethyl)urea has a molecular weight of 554.61 g/mol, XLogP of 2.96, 9 rotatable bonds, 3 hydrogen bond donors, and 9 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-pyrrolidin-1-ylethyl)urea is sourced from PubChem (CID 122185270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).