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

C22H25FN6O — CID 56663214

IUPAC4-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-fluoro-N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide
SMILESO=C(NC[C@@H]1CCCN1)c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1F
InChIInChI=1S/C22H25FN6O/c23-18-10-15(5-6-17(18)22(30)27-12-16-2-1-9-24-16)19-13-26-21-8-7-20(28-29(19)21)25-11-14-3-4-14/h5-8,10,13-14,16,24H,1-4,9,11-12H2,(H,25,28)(H,27,30)/t16-/m0/s1
InChIKeyXYEYHGKCPQJHPX-INIZCTEOSA-N
MW408.48 g/mol
LogP2.84
Rot. Bonds7

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

4-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-fluoro-N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide (PubChem CID 56663214) has the molecular formula C22H25FN6O and a molecular weight of 408.48 g/mol. Its IUPAC name is 4-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-fluoro-N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-fluoro-N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide
PubChem CID56663214
Molecular FormulaC22H25FN6O
Molecular Weight408.48 g/mol
Exact Mass408.21
IUPAC Name4-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-fluoro-N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide
SMILESO=C(NC[C@@H]1CCCN1)c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1F
InChIInChI=1S/C22H25FN6O/c23-18-10-15(5-6-17(18)22(30)27-12-16-2-1-9-24-16)19-13-26-21-8-7-20(28-29(19)21)25-11-14-3-4-14/h5-8,10,13-14,16,24H,1-4,9,11-12H2,(H,25,28)(H,27,30)/t16-/m0/s1
InChIKeyXYEYHGKCPQJHPX-INIZCTEOSA-N
XLogP2.84
TPSA83.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-fluoro-N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide?
The IUPAC name of 4-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-fluoro-N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide (CID 56663214) is 4-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-fluoro-N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide.
What is the SMILES notation for 4-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-fluoro-N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide?
The canonical SMILES for 4-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-fluoro-N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide is O=C(NC[C@@H]1CCCN1)c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1F.
What is the InChIKey of 4-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-fluoro-N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide?
The InChIKey is XYEYHGKCPQJHPX-INIZCTEOSA-N. The full InChI is InChI=1S/C22H25FN6O/c23-18-10-15(5-6-17(18)22(30)27-12-16-2-1-9-24-16)19-13-26-21-8-7-20(28-29(19)21)25-11-14-3-4-14/h5-8,10,13-14,16,24H,1-4,9,11-12H2,(H,25,28)(H,27,30)/t16-/m0/s1.
What are the key properties of 4-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-fluoro-N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide?
4-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-fluoro-N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide has a molecular weight of 408.48 g/mol, XLogP of 2.84, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-fluoro-N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide is sourced from PubChem (CID 56663214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).