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

C25H29FN8O4S — CID 122185267

IUPAC1-[2-(diethylamino)ethyl]-3-[6-[5-[(4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]urea
SMILESCCN(CC)CCNC(=O)Nc1nc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4)c3)cn2n1
InChIInChI=1S/C25H29FN8O4S/c1-4-33(5-2)13-12-27-25(35)30-24-29-22-11-6-17(16-34(22)31-24)18-14-21(23(38-3)28-15-18)32-39(36,37)20-9-7-19(26)8-10-20/h6-11,14-16,32H,4-5,12-13H2,1-3H3,(H2,27,30,31,35)
InChIKeyYCMPAJXRYQKAKZ-UHFFFAOYSA-N
MW556.62 g/mol
LogP3.20
Rot. Bonds11

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

1-[2-(diethylamino)ethyl]-3-[6-[5-[(4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]urea (PubChem CID 122185267) has the molecular formula C25H29FN8O4S and a molecular weight of 556.62 g/mol. Its IUPAC name is 1-[2-(diethylamino)ethyl]-3-[6-[5-[(4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]urea.

Molecular Properties

Compound Name1-[2-(diethylamino)ethyl]-3-[6-[5-[(4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]urea
PubChem CID122185267
Molecular FormulaC25H29FN8O4S
Molecular Weight556.62 g/mol
Exact Mass556.20
IUPAC Name1-[2-(diethylamino)ethyl]-3-[6-[5-[(4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]urea
SMILESCCN(CC)CCNC(=O)Nc1nc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4)c3)cn2n1
InChIInChI=1S/C25H29FN8O4S/c1-4-33(5-2)13-12-27-25(35)30-24-29-22-11-6-17(16-34(22)31-24)18-14-21(23(38-3)28-15-18)32-39(36,37)20-9-7-19(26)8-10-20/h6-11,14-16,32H,4-5,12-13H2,1-3H3,(H2,27,30,31,35)
InChIKeyYCMPAJXRYQKAKZ-UHFFFAOYSA-N
XLogP3.20
TPSA142.85 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.62
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)ethyl]-3-[6-[5-[(4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]urea?
The IUPAC name of 1-[2-(diethylamino)ethyl]-3-[6-[5-[(4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]urea (CID 122185267) is 1-[2-(diethylamino)ethyl]-3-[6-[5-[(4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]urea.
What is the SMILES notation for 1-[2-(diethylamino)ethyl]-3-[6-[5-[(4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]urea?
The canonical SMILES for 1-[2-(diethylamino)ethyl]-3-[6-[5-[(4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]urea is CCN(CC)CCNC(=O)Nc1nc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4)c3)cn2n1.
What is the InChIKey of 1-[2-(diethylamino)ethyl]-3-[6-[5-[(4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]urea?
The InChIKey is YCMPAJXRYQKAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN8O4S/c1-4-33(5-2)13-12-27-25(35)30-24-29-22-11-6-17(16-34(22)31-24)18-14-21(23(38-3)28-15-18)32-39(36,37)20-9-7-19(26)8-10-20/h6-11,14-16,32H,4-5,12-13H2,1-3H3,(H2,27,30,31,35).
What are the key properties of 1-[2-(diethylamino)ethyl]-3-[6-[5-[(4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]urea?
1-[2-(diethylamino)ethyl]-3-[6-[5-[(4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]urea has a molecular weight of 556.62 g/mol, XLogP of 3.20, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)ethyl]-3-[6-[5-[(4-fluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]urea is sourced from PubChem (CID 122185267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).