4-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]-N-(2-hydroxyethyl)benzamide

C24H29FN6O2 — CID 53324797

IUPAC4-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]-N-(2-hydroxyethyl)benzamide
SMILESO=C(c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1)N(CCO)C[C@@H]1C[C@@H](F)CN1
InChIInChI=1S/C24H29FN6O2/c25-19-11-20(26-13-19)15-30(9-10-32)24(33)18-5-3-17(4-6-18)21-14-28-23-8-7-22(29-31(21)23)27-12-16-1-2-16/h3-8,14,16,19-20,26,32H,1-2,9-13,15H2,(H,27,29)/t19-,20+/m1/s1
InChIKeyFCIZALUMQYUBST-UXHICEINSA-N
MW452.53 g/mol
LogP2.35
Rot. Bonds9

About 4-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]-N-(2-hydroxyethyl)benzamide

4-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]-N-(2-hydroxyethyl)benzamide (PubChem CID 53324797) has the molecular formula C24H29FN6O2 and a molecular weight of 452.53 g/mol. Its IUPAC name is 4-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]-N-(2-hydroxyethyl)benzamide.

Molecular Properties

Compound Name4-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]-N-(2-hydroxyethyl)benzamide
PubChem CID53324797
Molecular FormulaC24H29FN6O2
Molecular Weight452.53 g/mol
Exact Mass452.23
IUPAC Name4-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]-N-(2-hydroxyethyl)benzamide
SMILESO=C(c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1)N(CCO)C[C@@H]1C[C@@H](F)CN1
InChIInChI=1S/C24H29FN6O2/c25-19-11-20(26-13-19)15-30(9-10-32)24(33)18-5-3-17(4-6-18)21-14-28-23-8-7-22(29-31(21)23)27-12-16-1-2-16/h3-8,14,16,19-20,26,32H,1-2,9-13,15H2,(H,27,29)/t19-,20+/m1/s1
InChIKeyFCIZALUMQYUBST-UXHICEINSA-N
XLogP2.35
TPSA94.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

Selonsertib
CID 71245288
N-cyclopropyl-4-(8-((tetrahydro-2H-pyran-4-yl)methylamino)-6-(1,1,1-trifluoro-2-methylpropan-2-ylamino)imidazo(1,2-b)pyridazin-3-yl)benzamide
CID 66603863
Imidazopyridazin 1
CID 5459373
6-(4-{(1S,2S)-2-Amino-1-[(dimethylamino)carbonyl]-3-[(3S)-3-fluoropyrrolidin-1-YL]-3-oxopropyl}phenyl)-1H-[1,2,4]triazolo[1,5-A]pyridin-4-ium
CID 10320144
N-(3-(1H-imidazol-1-yl)propyl)-5,7-diphenylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3113005
N-cyclopropyl-4-{8-[(2-methylpropyl)amino]imidazo[1,2-a]pyrazin-3-yl}benzamide
CID 67974488
2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]-N-(3-hydroxycyclobutyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 155384028
Benzamide, N-cyclopropyl-4-[6-[difluoro(3-fluorophenyl)methyl]-8-[(3,3,3-trifluoropropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methyl-
CID 71735119
N-[3-cyclopropyl-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide
CID 155214180
Phenylalanine derived inhibitor, 5
CID 23647693
4-{6-(Cyclohexylamino)-8-[(Tetrahydro-2h-Pyran-4-Ylmethyl)amino]imidazo[1,2-B]pyridazin-3-Yl}-N-Cyclopropylbenzamide
CID 87057562
(1S,2S)-1-(dimethylcarbamoyl)-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxo-1-(4-{[1,2,4]triazolo[1,5-a]pyridin-7-yl}phenyl)propan-2-aminium; 2,2,2-trifluoroacetate
CID 91895716

Frequently Asked Questions

What is the IUPAC name of 4-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]-N-(2-hydroxyethyl)benzamide?
The IUPAC name of 4-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]-N-(2-hydroxyethyl)benzamide (CID 53324797) is 4-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]-N-(2-hydroxyethyl)benzamide.
What is the SMILES notation for 4-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]-N-(2-hydroxyethyl)benzamide?
The canonical SMILES for 4-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]-N-(2-hydroxyethyl)benzamide is O=C(c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1)N(CCO)C[C@@H]1C[C@@H](F)CN1.
What is the InChIKey of 4-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]-N-(2-hydroxyethyl)benzamide?
The InChIKey is FCIZALUMQYUBST-UXHICEINSA-N. The full InChI is InChI=1S/C24H29FN6O2/c25-19-11-20(26-13-19)15-30(9-10-32)24(33)18-5-3-17(4-6-18)21-14-28-23-8-7-22(29-31(21)23)27-12-16-1-2-16/h3-8,14,16,19-20,26,32H,1-2,9-13,15H2,(H,27,29)/t19-,20+/m1/s1.
What are the key properties of 4-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]-N-(2-hydroxyethyl)benzamide?
4-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]-N-(2-hydroxyethyl)benzamide has a molecular weight of 452.53 g/mol, XLogP of 2.35, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]-N-(2-hydroxyethyl)benzamide is sourced from PubChem (CID 53324797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).