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

C27H30F3N9O2 — CID 57385386

IUPACN-(1-methylpiperidin-4-yl)-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]propanamide
SMILESCC(C(=O)NC1CCN(C)CC1)n1cc(-c2cnn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)cn1
InChIInChI=1S/C27H30F3N9O2/c1-17(25(40)35-21-6-8-37(2)9-7-21)38-15-20(13-33-38)19-11-24-31-14-23(39(24)34-12-19)18-4-3-5-22(10-18)36-26(41)32-16-27(28,29)30/h3-5,10-15,17,21H,6-9,16H2,1-2H3,(H,35,40)(H2,32,36,41)
InChIKeyQLVXYITVNDDJJB-UHFFFAOYSA-N
MW569.59 g/mol
LogP3.71
Rot. Bonds7

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

N-(1-methylpiperidin-4-yl)-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]propanamide (PubChem CID 57385386) has the molecular formula C27H30F3N9O2 and a molecular weight of 569.59 g/mol. Its IUPAC name is N-(1-methylpiperidin-4-yl)-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]propanamide.

Molecular Properties

Compound NameN-(1-methylpiperidin-4-yl)-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]propanamide
PubChem CID57385386
Molecular FormulaC27H30F3N9O2
Molecular Weight569.59 g/mol
Exact Mass569.25
IUPAC NameN-(1-methylpiperidin-4-yl)-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]propanamide
SMILESCC(C(=O)NC1CCN(C)CC1)n1cc(-c2cnn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)cn1
InChIInChI=1S/C27H30F3N9O2/c1-17(25(40)35-21-6-8-37(2)9-7-21)38-15-20(13-33-38)19-11-24-31-14-23(39(24)34-12-19)18-4-3-5-22(10-18)36-26(41)32-16-27(28,29)30/h3-5,10-15,17,21H,6-9,16H2,1-2H3,(H,35,40)(H2,32,36,41)
InChIKeyQLVXYITVNDDJJB-UHFFFAOYSA-N
XLogP3.71
TPSA121.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.59
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1-methylpiperidin-4-yl)-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-(1-methylpiperidin-4-yl)-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]propanamide (CID 57385386) is N-(1-methylpiperidin-4-yl)-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-(1-methylpiperidin-4-yl)-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-(1-methylpiperidin-4-yl)-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]propanamide is CC(C(=O)NC1CCN(C)CC1)n1cc(-c2cnn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)cn1.
What is the InChIKey of N-(1-methylpiperidin-4-yl)-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]propanamide?
The InChIKey is QLVXYITVNDDJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N9O2/c1-17(25(40)35-21-6-8-37(2)9-7-21)38-15-20(13-33-38)19-11-24-31-14-23(39(24)34-12-19)18-4-3-5-22(10-18)36-26(41)32-16-27(28,29)30/h3-5,10-15,17,21H,6-9,16H2,1-2H3,(H,35,40)(H2,32,36,41).
What are the key properties of N-(1-methylpiperidin-4-yl)-2-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]propanamide?
N-(1-methylpiperidin-4-yl)-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 569.59 g/mol, XLogP of 3.71, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylpiperidin-4-yl)-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 57385386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).