2-[(1S)-1-cyclopropylethyl]-7-methyl-5-[3-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazin-6-yl]-3H-isoindol-1-one

C24H24N6O — CID 162652440

IUPAC2-[(1S)-1-cyclopropylethyl]-7-methyl-5-[3-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazin-6-yl]-3H-isoindol-1-one
SMILESCc1cc(-c2ccc3ncc(-c4cnn(C)c4)n3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIInChI=1S/C24H24N6O/c1-14-8-17(9-18-13-29(24(31)23(14)18)15(2)16-4-5-16)20-6-7-22-25-11-21(30(22)27-20)19-10-26-28(3)12-19/h6-12,15-16H,4-5,13H2,1-3H3/t15-/m0/s1
InChIKeySLLWDVCXHJGGIT-HNNXBMFYSA-N
MW412.50 g/mol
LogP3.86
Rot. Bonds4

About 2-[(1S)-1-cyclopropylethyl]-7-methyl-5-[3-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazin-6-yl]-3H-isoindol-1-one

2-[(1S)-1-cyclopropylethyl]-7-methyl-5-[3-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazin-6-yl]-3H-isoindol-1-one (PubChem CID 162652440) has the molecular formula C24H24N6O and a molecular weight of 412.50 g/mol. Its IUPAC name is 2-[(1S)-1-cyclopropylethyl]-7-methyl-5-[3-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazin-6-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(1S)-1-cyclopropylethyl]-7-methyl-5-[3-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazin-6-yl]-3H-isoindol-1-one
PubChem CID162652440
Molecular FormulaC24H24N6O
Molecular Weight412.50 g/mol
Exact Mass412.20
IUPAC Name2-[(1S)-1-cyclopropylethyl]-7-methyl-5-[3-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazin-6-yl]-3H-isoindol-1-one
SMILESCc1cc(-c2ccc3ncc(-c4cnn(C)c4)n3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIInChI=1S/C24H24N6O/c1-14-8-17(9-18-13-29(24(31)23(14)18)15(2)16-4-5-16)20-6-7-22-25-11-21(30(22)27-20)19-10-26-28(3)12-19/h6-12,15-16H,4-5,13H2,1-3H3/t15-/m0/s1
InChIKeySLLWDVCXHJGGIT-HNNXBMFYSA-N
XLogP3.86
TPSA68.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-cyclopropylethyl]-7-methyl-5-[3-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazin-6-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[(1S)-1-cyclopropylethyl]-7-methyl-5-[3-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazin-6-yl]-3H-isoindol-1-one (CID 162652440) is 2-[(1S)-1-cyclopropylethyl]-7-methyl-5-[3-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazin-6-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[(1S)-1-cyclopropylethyl]-7-methyl-5-[3-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazin-6-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[(1S)-1-cyclopropylethyl]-7-methyl-5-[3-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazin-6-yl]-3H-isoindol-1-one is Cc1cc(-c2ccc3ncc(-c4cnn(C)c4)n3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2.
What is the InChIKey of 2-[(1S)-1-cyclopropylethyl]-7-methyl-5-[3-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazin-6-yl]-3H-isoindol-1-one?
The InChIKey is SLLWDVCXHJGGIT-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H24N6O/c1-14-8-17(9-18-13-29(24(31)23(14)18)15(2)16-4-5-16)20-6-7-22-25-11-21(30(22)27-20)19-10-26-28(3)12-19/h6-12,15-16H,4-5,13H2,1-3H3/t15-/m0/s1.
What are the key properties of 2-[(1S)-1-cyclopropylethyl]-7-methyl-5-[3-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazin-6-yl]-3H-isoindol-1-one?
2-[(1S)-1-cyclopropylethyl]-7-methyl-5-[3-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazin-6-yl]-3H-isoindol-1-one has a molecular weight of 412.50 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-cyclopropylethyl]-7-methyl-5-[3-(1-methylpyrazol-4-yl)imidazo[1,2-b]pyridazin-6-yl]-3H-isoindol-1-one is sourced from PubChem (CID 162652440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).