N-[4-[(3R)-3-[[3-fluoro-8-(1H-indol-3-yl)imidazo[1,2-b]pyridazin-6-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide

C29H26FN7O2 — CID 163210230

IUPACN-[4-[(3R)-3-[[3-fluoro-8-(1H-indol-3-yl)imidazo[1,2-b]pyridazin-6-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3cc(-c4c[nH]c5ccccc45)c4ncc(F)n4n3)C2)cc1
InChIInChI=1S/C29H26FN7O2/c1-2-27(38)34-19-11-9-18(10-12-19)29(39)36-13-5-6-20(17-36)33-26-14-22(28-32-16-25(30)37(28)35-26)23-15-31-24-8-4-3-7-21(23)24/h2-4,7-12,14-16,20,31H,1,5-6,13,17H2,(H,33,35)(H,34,38)/t20-/m1/s1
InChIKeyXUADHUIUBPUIDD-HXUWFJFHSA-N
MW523.57 g/mol
LogP4.86
Rot. Bonds6

About N-[4-[(3R)-3-[[3-fluoro-8-(1H-indol-3-yl)imidazo[1,2-b]pyridazin-6-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide

N-[4-[(3R)-3-[[3-fluoro-8-(1H-indol-3-yl)imidazo[1,2-b]pyridazin-6-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide (PubChem CID 163210230) has the molecular formula C29H26FN7O2 and a molecular weight of 523.57 g/mol. Its IUPAC name is N-[4-[(3R)-3-[[3-fluoro-8-(1H-indol-3-yl)imidazo[1,2-b]pyridazin-6-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[(3R)-3-[[3-fluoro-8-(1H-indol-3-yl)imidazo[1,2-b]pyridazin-6-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
PubChem CID163210230
Molecular FormulaC29H26FN7O2
Molecular Weight523.57 g/mol
Exact Mass523.21
IUPAC NameN-[4-[(3R)-3-[[3-fluoro-8-(1H-indol-3-yl)imidazo[1,2-b]pyridazin-6-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3cc(-c4c[nH]c5ccccc45)c4ncc(F)n4n3)C2)cc1
InChIInChI=1S/C29H26FN7O2/c1-2-27(38)34-19-11-9-18(10-12-19)29(39)36-13-5-6-20(17-36)33-26-14-22(28-32-16-25(30)37(28)35-26)23-15-31-24-8-4-3-7-21(23)24/h2-4,7-12,14-16,20,31H,1,5-6,13,17H2,(H,33,35)(H,34,38)/t20-/m1/s1
InChIKeyXUADHUIUBPUIDD-HXUWFJFHSA-N
XLogP4.86
TPSA107.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.57
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[4-[(3R)-3-[[3-fluoro-8-(1H-indol-3-yl)imidazo[1,2-b]pyridazin-6-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide with MolForge

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Related Compounds

N-[4-[3-[[8-(1H-indol-3-yl)-3-methylimidazo[1,2-b]pyridazin-6-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 175313691
N-[4-[(3R)-3-[[8-(1H-indol-3-yl)-2-methylimidazo[1,2-b]pyridazin-6-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 163210199
N-[4-[(3R)-3-[[8-(1H-indol-3-yl)imidazo[1,2-b]pyridazin-6-yl]amino]pyrrolidin-1-yl]phenyl]prop-2-enamide
CID 163210192
N-[4-[(3R)-3-[(5-methyl-2-pyridinyl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 152523570
N-[4-[(3R)-3-(quinazolin-2-ylamino)piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 147721568
N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)butanamide
CID 121486733
N-[6-[(3S)-3-[[5-bromo-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-3-pyridinyl]prop-2-enamide
CID 160657248
N-[4-[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]prop-2-enamide
CID 166411881
N-[4-[(3R)-3-[[5-morpholin-4-yl-6-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 168799387
(E)-N-[4-[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
CID 118026099
N-[4-[(3R)-3-[[5-methyl-6-(1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 168799375
N-[4-[3-(5-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 166409129

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R)-3-[[3-fluoro-8-(1H-indol-3-yl)imidazo[1,2-b]pyridazin-6-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[(3R)-3-[[3-fluoro-8-(1H-indol-3-yl)imidazo[1,2-b]pyridazin-6-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide (CID 163210230) is N-[4-[(3R)-3-[[3-fluoro-8-(1H-indol-3-yl)imidazo[1,2-b]pyridazin-6-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[(3R)-3-[[3-fluoro-8-(1H-indol-3-yl)imidazo[1,2-b]pyridazin-6-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[(3R)-3-[[3-fluoro-8-(1H-indol-3-yl)imidazo[1,2-b]pyridazin-6-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3cc(-c4c[nH]c5ccccc45)c4ncc(F)n4n3)C2)cc1.
What is the InChIKey of N-[4-[(3R)-3-[[3-fluoro-8-(1H-indol-3-yl)imidazo[1,2-b]pyridazin-6-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?
The InChIKey is XUADHUIUBPUIDD-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H26FN7O2/c1-2-27(38)34-19-11-9-18(10-12-19)29(39)36-13-5-6-20(17-36)33-26-14-22(28-32-16-25(30)37(28)35-26)23-15-31-24-8-4-3-7-21(23)24/h2-4,7-12,14-16,20,31H,1,5-6,13,17H2,(H,33,35)(H,34,38)/t20-/m1/s1.
What are the key properties of N-[4-[(3R)-3-[[3-fluoro-8-(1H-indol-3-yl)imidazo[1,2-b]pyridazin-6-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?
N-[4-[(3R)-3-[[3-fluoro-8-(1H-indol-3-yl)imidazo[1,2-b]pyridazin-6-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide has a molecular weight of 523.57 g/mol, XLogP of 4.86, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R)-3-[[3-fluoro-8-(1H-indol-3-yl)imidazo[1,2-b]pyridazin-6-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide is sourced from PubChem (CID 163210230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).