N-(2-hydroxypropyl)-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]propanamide

C24H25F3N8O3 — CID 57385128

IUPACN-(2-hydroxypropyl)-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]propanamide
SMILESCC(O)CNC(=O)C(C)n1cc(-c2cnn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)cn1
InChIInChI=1S/C24H25F3N8O3/c1-14(36)8-29-22(37)15(2)34-12-18(10-31-34)17-7-21-28-11-20(35(21)32-9-17)16-4-3-5-19(6-16)33-23(38)30-13-24(25,26)27/h3-7,9-12,14-15,36H,8,13H2,1-2H3,(H,29,37)(H2,30,33,38)
InChIKeyYIILGHSIMSNGKL-UHFFFAOYSA-N
MW530.51 g/mol
LogP3.00
Rot. Bonds8

About N-(2-hydroxypropyl)-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]propanamide

N-(2-hydroxypropyl)-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]propanamide (PubChem CID 57385128) has the molecular formula C24H25F3N8O3 and a molecular weight of 530.51 g/mol. Its IUPAC name is N-(2-hydroxypropyl)-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]propanamide.

Molecular Properties

Compound NameN-(2-hydroxypropyl)-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]propanamide
PubChem CID57385128
Molecular FormulaC24H25F3N8O3
Molecular Weight530.51 g/mol
Exact Mass530.20
IUPAC NameN-(2-hydroxypropyl)-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]propanamide
SMILESCC(O)CNC(=O)C(C)n1cc(-c2cnn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)cn1
InChIInChI=1S/C24H25F3N8O3/c1-14(36)8-29-22(37)15(2)34-12-18(10-31-34)17-7-21-28-11-20(35(21)32-9-17)16-4-3-5-19(6-16)33-23(38)30-13-24(25,26)27/h3-7,9-12,14-15,36H,8,13H2,1-2H3,(H,29,37)(H2,30,33,38)
InChIKeyYIILGHSIMSNGKL-UHFFFAOYSA-N
XLogP3.00
TPSA138.47 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.51
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxypropyl)-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]propanamide?
The IUPAC name of N-(2-hydroxypropyl)-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]propanamide (CID 57385128) is N-(2-hydroxypropyl)-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]propanamide.
What is the SMILES notation for N-(2-hydroxypropyl)-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]propanamide?
The canonical SMILES for N-(2-hydroxypropyl)-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]propanamide is CC(O)CNC(=O)C(C)n1cc(-c2cnn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)cn1.
What is the InChIKey of N-(2-hydroxypropyl)-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]propanamide?
The InChIKey is YIILGHSIMSNGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N8O3/c1-14(36)8-29-22(37)15(2)34-12-18(10-31-34)17-7-21-28-11-20(35(21)32-9-17)16-4-3-5-19(6-16)33-23(38)30-13-24(25,26)27/h3-7,9-12,14-15,36H,8,13H2,1-2H3,(H,29,37)(H2,30,33,38).
What are the key properties of N-(2-hydroxypropyl)-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]propanamide?
N-(2-hydroxypropyl)-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]propanamide has a molecular weight of 530.51 g/mol, XLogP of 3.00, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxypropyl)-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]propanamide is sourced from PubChem (CID 57385128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).