1-[3-[7-[6-(methylamino)pyridazin-3-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

C21H18F3N7O — CID 44547746

IUPAC1-[3-[7-[6-(methylamino)pyridazin-3-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCNc1ccc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)nn1
InChIInChI=1S/C21H18F3N7O/c1-25-18-6-5-16(29-30-18)13-7-8-31-17(11-26-19(31)10-13)14-3-2-4-15(9-14)28-20(32)27-12-21(22,23)24/h2-11H,12H2,1H3,(H,25,30)(H2,27,28,32)
InChIKeyGCAGOMTVWIYPLE-UHFFFAOYSA-N
MW441.42 g/mol
LogP4.18
Rot. Bonds5

About 1-[3-[7-[6-(methylamino)pyridazin-3-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

1-[3-[7-[6-(methylamino)pyridazin-3-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 44547746) has the molecular formula C21H18F3N7O and a molecular weight of 441.42 g/mol. Its IUPAC name is 1-[3-[7-[6-(methylamino)pyridazin-3-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[3-[7-[6-(methylamino)pyridazin-3-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID44547746
Molecular FormulaC21H18F3N7O
Molecular Weight441.42 g/mol
Exact Mass441.15
IUPAC Name1-[3-[7-[6-(methylamino)pyridazin-3-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCNc1ccc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)nn1
InChIInChI=1S/C21H18F3N7O/c1-25-18-6-5-16(29-30-18)13-7-8-31-17(11-26-19(31)10-13)14-3-2-4-15(9-14)28-20(32)27-12-21(22,23)24/h2-11H,12H2,1H3,(H,25,30)(H2,27,28,32)
InChIKeyGCAGOMTVWIYPLE-UHFFFAOYSA-N
XLogP4.18
TPSA96.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.42
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-[6-(methylamino)pyridazin-3-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[3-[7-[6-(methylamino)pyridazin-3-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 44547746) is 1-[3-[7-[6-(methylamino)pyridazin-3-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[3-[7-[6-(methylamino)pyridazin-3-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[3-[7-[6-(methylamino)pyridazin-3-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is CNc1ccc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)nn1.
What is the InChIKey of 1-[3-[7-[6-(methylamino)pyridazin-3-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is GCAGOMTVWIYPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N7O/c1-25-18-6-5-16(29-30-18)13-7-8-31-17(11-26-19(31)10-13)14-3-2-4-15(9-14)28-20(32)27-12-21(22,23)24/h2-11H,12H2,1H3,(H,25,30)(H2,27,28,32).
What are the key properties of 1-[3-[7-[6-(methylamino)pyridazin-3-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
1-[3-[7-[6-(methylamino)pyridazin-3-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 441.42 g/mol, XLogP of 4.18, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-[6-(methylamino)pyridazin-3-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 44547746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).