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

C27H25N7O — CID 163210192

IUPACN-[4-[(3R)-3-[[8-(1H-indol-3-yl)imidazo[1,2-b]pyridazin-6-yl]amino]pyrrolidin-1-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(N2CC[C@@H](Nc3cc(-c4c[nH]c5ccccc45)c4nccn4n3)C2)cc1
InChIInChI=1S/C27H25N7O/c1-2-26(35)31-18-7-9-20(10-8-18)33-13-11-19(17-33)30-25-15-22(27-28-12-14-34(27)32-25)23-16-29-24-6-4-3-5-21(23)24/h2-10,12,14-16,19,29H,1,11,13,17H2,(H,30,32)(H,31,35)/t19-/m1/s1
InChIKeyPBCCICPGMHBBJR-LJQANCHMSA-N
MW463.55 g/mol
LogP4.69
Rot. Bonds6

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

N-[4-[(3R)-3-[[8-(1H-indol-3-yl)imidazo[1,2-b]pyridazin-6-yl]amino]pyrrolidin-1-yl]phenyl]prop-2-enamide (PubChem CID 163210192) has the molecular formula C27H25N7O and a molecular weight of 463.55 g/mol. Its IUPAC name is N-[4-[(3R)-3-[[8-(1H-indol-3-yl)imidazo[1,2-b]pyridazin-6-yl]amino]pyrrolidin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[(3R)-3-[[8-(1H-indol-3-yl)imidazo[1,2-b]pyridazin-6-yl]amino]pyrrolidin-1-yl]phenyl]prop-2-enamide
PubChem CID163210192
Molecular FormulaC27H25N7O
Molecular Weight463.55 g/mol
Exact Mass463.21
IUPAC NameN-[4-[(3R)-3-[[8-(1H-indol-3-yl)imidazo[1,2-b]pyridazin-6-yl]amino]pyrrolidin-1-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(N2CC[C@@H](Nc3cc(-c4c[nH]c5ccccc45)c4nccn4n3)C2)cc1
InChIInChI=1S/C27H25N7O/c1-2-26(35)31-18-7-9-20(10-8-18)33-13-11-19(17-33)30-25-15-22(27-28-12-14-34(27)32-25)23-16-29-24-6-4-3-5-21(23)24/h2-10,12,14-16,19,29H,1,11,13,17H2,(H,30,32)(H,31,35)/t19-/m1/s1
InChIKeyPBCCICPGMHBBJR-LJQANCHMSA-N
XLogP4.69
TPSA90.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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-[[3-fluoro-8-(1H-indol-3-yl)imidazo[1,2-b]pyridazin-6-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 163210230
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
8-(1H-indol-3-yl)-N-piperidin-3-ylimidazo[1,2-b]pyridazin-6-amine
CID 175697301
N-[4-(3-methoxypyrrolidin-1-yl)phenyl]-1H-indole-3-carboxamide
CID 72719161
N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]phenyl]-3-[3-[5-chloro-2-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]-1H-indol-6-yl]prop-2-enamide
CID 134560380
tert-butyl (3R)-3-[[4-(1H-indol-3-yl)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]piperidine-1-carboxylate
CID 163210225
N-(1-pyridin-2-ylpyrrolidin-3-yl)-1H-indole-3-carboxamide
CID 90621383
N-[1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]-1H-indole-3-carboxamide
CID 121144787
N-[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]-2-hydroxy-5-(prop-2-enoylamino)benzamide
CID 166412459
N-[4-[(3R)-3-[(5-methyl-2-pyridinyl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 152523570
(3R,5R)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-N-methyl-N-[[4-(prop-2-enoylamino)phenyl]methyl]piperidine-3-carboxamide
CID 118024711

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R)-3-[[8-(1H-indol-3-yl)imidazo[1,2-b]pyridazin-6-yl]amino]pyrrolidin-1-yl]phenyl]prop-2-enamide?
The IUPAC name of 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) is N-[4-[(3R)-3-[[8-(1H-indol-3-yl)imidazo[1,2-b]pyridazin-6-yl]amino]pyrrolidin-1-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[(3R)-3-[[8-(1H-indol-3-yl)imidazo[1,2-b]pyridazin-6-yl]amino]pyrrolidin-1-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[(3R)-3-[[8-(1H-indol-3-yl)imidazo[1,2-b]pyridazin-6-yl]amino]pyrrolidin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(N2CC[C@@H](Nc3cc(-c4c[nH]c5ccccc45)c4nccn4n3)C2)cc1.
What is the InChIKey of N-[4-[(3R)-3-[[8-(1H-indol-3-yl)imidazo[1,2-b]pyridazin-6-yl]amino]pyrrolidin-1-yl]phenyl]prop-2-enamide?
The InChIKey is PBCCICPGMHBBJR-LJQANCHMSA-N. The full InChI is InChI=1S/C27H25N7O/c1-2-26(35)31-18-7-9-20(10-8-18)33-13-11-19(17-33)30-25-15-22(27-28-12-14-34(27)32-25)23-16-29-24-6-4-3-5-21(23)24/h2-10,12,14-16,19,29H,1,11,13,17H2,(H,30,32)(H,31,35)/t19-/m1/s1.
What are the key properties of N-[4-[(3R)-3-[[8-(1H-indol-3-yl)imidazo[1,2-b]pyridazin-6-yl]amino]pyrrolidin-1-yl]phenyl]prop-2-enamide?
N-[4-[(3R)-3-[[8-(1H-indol-3-yl)imidazo[1,2-b]pyridazin-6-yl]amino]pyrrolidin-1-yl]phenyl]prop-2-enamide has a molecular weight of 463.55 g/mol, XLogP of 4.69, 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-[[8-(1H-indol-3-yl)imidazo[1,2-b]pyridazin-6-yl]amino]pyrrolidin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 163210192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).