2-[[(Z)-3-amino-2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]prop-2-enylidene]amino]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide

C27H30F3N9O3 — CID 88574035

IUPAC2-[[(Z)-3-amino-2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]prop-2-enylidene]amino]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide
SMILESCC(/N=C/C(=C\N)c1cnn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1)C(=O)NCCN1CCCC1=O
InChIInChI=1S/C27H30F3N9O3/c1-17(25(41)32-7-9-38-8-3-6-24(38)40)33-13-20(12-31)19-11-23-34-15-22(39(23)36-14-19)18-4-2-5-21(10-18)37-26(42)35-16-27(28,29)30/h2,4-5,10-15,17H,3,6-9,16,31H2,1H3,(H,32,41)(H2,35,37,42)/b20-12+,33-13+
InChIKeyCRKPEPMJKHKDPT-JESOYDJRSA-N
MW585.59 g/mol
LogP2.58
Rot. Bonds10

About 2-[[(Z)-3-amino-2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]prop-2-enylidene]amino]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide

2-[[(Z)-3-amino-2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]prop-2-enylidene]amino]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide (PubChem CID 88574035) has the molecular formula C27H30F3N9O3 and a molecular weight of 585.59 g/mol. Its IUPAC name is 2-[[(Z)-3-amino-2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]prop-2-enylidene]amino]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide.

Molecular Properties

Compound Name2-[[(Z)-3-amino-2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]prop-2-enylidene]amino]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide
PubChem CID88574035
Molecular FormulaC27H30F3N9O3
Molecular Weight585.59 g/mol
Exact Mass585.24
IUPAC Name2-[[(Z)-3-amino-2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]prop-2-enylidene]amino]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide
SMILESCC(/N=C/C(=C\N)c1cnn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1)C(=O)NCCN1CCCC1=O
InChIInChI=1S/C27H30F3N9O3/c1-17(25(41)32-7-9-38-8-3-6-24(38)40)33-13-20(12-31)19-11-23-34-15-22(39(23)36-14-19)18-4-2-5-21(10-18)37-26(42)35-16-27(28,29)30/h2,4-5,10-15,17H,3,6-9,16,31H2,1H3,(H,32,41)(H2,35,37,42)/b20-12+,33-13+
InChIKeyCRKPEPMJKHKDPT-JESOYDJRSA-N
XLogP2.58
TPSA159.11 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.59
LogP ≤ 52.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[[(Z)-3-amino-2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]prop-2-enylidene]amino]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-3-amino-2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]prop-2-enylidene]amino]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide?
The IUPAC name of 2-[[(Z)-3-amino-2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]prop-2-enylidene]amino]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide (CID 88574035) is 2-[[(Z)-3-amino-2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]prop-2-enylidene]amino]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide.
What is the SMILES notation for 2-[[(Z)-3-amino-2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]prop-2-enylidene]amino]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide?
The canonical SMILES for 2-[[(Z)-3-amino-2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]prop-2-enylidene]amino]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide is CC(/N=C/C(=C\N)c1cnn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1)C(=O)NCCN1CCCC1=O.
What is the InChIKey of 2-[[(Z)-3-amino-2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]prop-2-enylidene]amino]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide?
The InChIKey is CRKPEPMJKHKDPT-JESOYDJRSA-N. The full InChI is InChI=1S/C27H30F3N9O3/c1-17(25(41)32-7-9-38-8-3-6-24(38)40)33-13-20(12-31)19-11-23-34-15-22(39(23)36-14-19)18-4-2-5-21(10-18)37-26(42)35-16-27(28,29)30/h2,4-5,10-15,17H,3,6-9,16,31H2,1H3,(H,32,41)(H2,35,37,42)/b20-12+,33-13+.
What are the key properties of 2-[[(Z)-3-amino-2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]prop-2-enylidene]amino]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide?
2-[[(Z)-3-amino-2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]prop-2-enylidene]amino]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide has a molecular weight of 585.59 g/mol, XLogP of 2.58, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-3-amino-2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]prop-2-enylidene]amino]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide is sourced from PubChem (CID 88574035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).