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

C23H26F2N6O — CID 56666653

IUPAC4-[6-(cyclopentylamino)imidazo[1,2-b]pyridazin-3-yl]-2-fluoro-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide
SMILESO=C(NC[C@@H]1C[C@@H](F)CN1)c1ccc(-c2cnc3ccc(NC4CCCC4)nn23)cc1F
InChIInChI=1S/C23H26F2N6O/c24-15-10-17(26-11-15)12-28-23(32)18-6-5-14(9-19(18)25)20-13-27-22-8-7-21(30-31(20)22)29-16-3-1-2-4-16/h5-9,13,15-17,26H,1-4,10-12H2,(H,28,32)(H,29,30)/t15-,17+/m1/s1
InChIKeyWLKSMJZJHGIIIB-WBVHZDCISA-N
MW440.50 g/mol
LogP3.32
Rot. Bonds6

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

4-[6-(cyclopentylamino)imidazo[1,2-b]pyridazin-3-yl]-2-fluoro-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide (PubChem CID 56666653) has the molecular formula C23H26F2N6O and a molecular weight of 440.50 g/mol. Its IUPAC name is 4-[6-(cyclopentylamino)imidazo[1,2-b]pyridazin-3-yl]-2-fluoro-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-[6-(cyclopentylamino)imidazo[1,2-b]pyridazin-3-yl]-2-fluoro-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide
PubChem CID56666653
Molecular FormulaC23H26F2N6O
Molecular Weight440.50 g/mol
Exact Mass440.21
IUPAC Name4-[6-(cyclopentylamino)imidazo[1,2-b]pyridazin-3-yl]-2-fluoro-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide
SMILESO=C(NC[C@@H]1C[C@@H](F)CN1)c1ccc(-c2cnc3ccc(NC4CCCC4)nn23)cc1F
InChIInChI=1S/C23H26F2N6O/c24-15-10-17(26-11-15)12-28-23(32)18-6-5-14(9-19(18)25)20-13-27-22-8-7-21(30-31(20)22)29-16-3-1-2-4-16/h5-9,13,15-17,26H,1-4,10-12H2,(H,28,32)(H,29,30)/t15-,17+/m1/s1
InChIKeyWLKSMJZJHGIIIB-WBVHZDCISA-N
XLogP3.32
TPSA83.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-fluoro-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]-4-[6-(2-methylsulfanylethylamino)imidazo[1,2-b]pyridazin-3-yl]benzamide
CID 56680221
4-[6-(cyclobutylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[2-(dimethylamino)ethyl]-2-fluorobenzamide
CID 24822199
4-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]-N-(2-hydroxyethyl)benzamide
CID 53324797
3-[6-(cyclohexylamino)imidazo[1,2-b]pyridazin-3-yl]benzoic acid
CID 25102960
N-[(3-chlorophenyl)methyl]-4-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide
CID 53321634
N-[(1R)-1-(3-fluorophenyl)ethyl]-3-[4-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methoxy]phenyl]imidazo[1,2-b]pyridazin-6-amine
CID 118901865
2-fluoro-4-methyl-N-(piperidin-2-ylmethyl)benzamide;hydrochloride
CID 84586603
3-[3-fluoro-4-(pyridin-2-ylamino)phenyl]-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-6-amine
CID 66548923
2,4-difluoro-N-(pyrrolidin-2-ylmethyl)benzamide
CID 62542167
2-fluoro-4-(4-methoxyphenyl)-N-(pyrrolidin-2-ylmethyl)benzamide
CID 119512916
1-[3-[6-(oxan-4-ylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]propan-2-one
CID 140905496
4-[6-(oxan-4-ylamino)imidazo[1,2-b]pyridazin-3-yl]phenol
CID 135923073

Frequently Asked Questions

What is the IUPAC name of 4-[6-(cyclopentylamino)imidazo[1,2-b]pyridazin-3-yl]-2-fluoro-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide?
The IUPAC name of 4-[6-(cyclopentylamino)imidazo[1,2-b]pyridazin-3-yl]-2-fluoro-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide (CID 56666653) is 4-[6-(cyclopentylamino)imidazo[1,2-b]pyridazin-3-yl]-2-fluoro-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide.
What is the SMILES notation for 4-[6-(cyclopentylamino)imidazo[1,2-b]pyridazin-3-yl]-2-fluoro-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide?
The canonical SMILES for 4-[6-(cyclopentylamino)imidazo[1,2-b]pyridazin-3-yl]-2-fluoro-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide is O=C(NC[C@@H]1C[C@@H](F)CN1)c1ccc(-c2cnc3ccc(NC4CCCC4)nn23)cc1F.
What is the InChIKey of 4-[6-(cyclopentylamino)imidazo[1,2-b]pyridazin-3-yl]-2-fluoro-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide?
The InChIKey is WLKSMJZJHGIIIB-WBVHZDCISA-N. The full InChI is InChI=1S/C23H26F2N6O/c24-15-10-17(26-11-15)12-28-23(32)18-6-5-14(9-19(18)25)20-13-27-22-8-7-21(30-31(20)22)29-16-3-1-2-4-16/h5-9,13,15-17,26H,1-4,10-12H2,(H,28,32)(H,29,30)/t15-,17+/m1/s1.
What are the key properties of 4-[6-(cyclopentylamino)imidazo[1,2-b]pyridazin-3-yl]-2-fluoro-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide?
4-[6-(cyclopentylamino)imidazo[1,2-b]pyridazin-3-yl]-2-fluoro-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide has a molecular weight of 440.50 g/mol, XLogP of 3.32, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(cyclopentylamino)imidazo[1,2-b]pyridazin-3-yl]-2-fluoro-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide is sourced from PubChem (CID 56666653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).