N-(oxolan-2-ylmethyl)-4-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]piperidine-1-carboxamide

C29H32F3N9O3 — CID 57388123

About N-(oxolan-2-ylmethyl)-4-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]piperidine-1-carboxamide

N-(oxolan-2-ylmethyl)-4-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]piperidine-1-carboxamide (PubChem CID 57388123) has the molecular formula C29H32F3N9O3 and a molecular weight of 611.63 g/mol. Its IUPAC name is N-(oxolan-2-ylmethyl)-4-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-(oxolan-2-ylmethyl)-4-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]piperidine-1-carboxamide
• PubChem CID: 57388123
• Molecular Formula: C29H32F3N9O3
• Molecular Weight: 611.63 g/mol
• Exact Mass: 611.26
• IUPAC Name: N-(oxolan-2-ylmethyl)-4-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]piperidine-1-carboxamide
• SMILES: O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4cnn(C5CCN(C(=O)NCC6CCCO6)CC5)c4)cnn23)c1
• InChI: InChI=1S/C29H32F3N9O3/c30-29(31,32)18-35-27(42)38-22-4-1-3-19(11-22)25-16-33-26-12-20(13-37-41(25)26)21-14-36-40(17-21)23-6-8-39(9-7-23)28(43)34-15-24-5-2-10-44-24/h1,3-4,11-14,16-17,23-24H,2,5-10,15,18H2,(H,34,43)(H2,35,38,42)
• InChIKey: CJMJZQSNFVVLSI-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 130.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.63
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(oxolan-2-ylmethyl)-4-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]piperidine-1-carboxamide?

The IUPAC name of N-(oxolan-2-ylmethyl)-4-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]piperidine-1-carboxamide (CID 57388123) is N-(oxolan-2-ylmethyl)-4-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]piperidine-1-carboxamide.

What is the SMILES notation for N-(oxolan-2-ylmethyl)-4-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]piperidine-1-carboxamide?

The canonical SMILES for N-(oxolan-2-ylmethyl)-4-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]piperidine-1-carboxamide is O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4cnn(C5CCN(C(=O)NCC6CCCO6)CC5)c4)cnn23)c1.

What is the InChIKey of N-(oxolan-2-ylmethyl)-4-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]piperidine-1-carboxamide?

The InChIKey is CJMJZQSNFVVLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N9O3/c30-29(31,32)18-35-27(42)38-22-4-1-3-19(11-22)25-16-33-26-12-20(13-37-41(25)26)21-14-36-40(17-21)23-6-8-39(9-7-23)28(43)34-15-24-5-2-10-44-24/h1,3-4,11-14,16-17,23-24H,2,5-10,15,18H2,(H,34,43)(H2,35,38,42).

What are the key properties of N-(oxolan-2-ylmethyl)-4-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]piperidine-1-carboxamide?

N-(oxolan-2-ylmethyl)-4-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]piperidine-1-carboxamide has a molecular weight of 611.63 g/mol, XLogP of 4.47, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(oxolan-2-ylmethyl)-4-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]piperidine-1-carboxamide is sourced from PubChem (CID 57388123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).